primary_name string | cas_number string | cid int64 | iupac_name string | canonical_smiles string | inchi string | inchi_key string | molecular_formula string | molecular_weight float64 | exact_mass float64 | xlogp float64 | tpsa float64 | complexity int64 | charge int64 | h_bond_donor_count int64 | h_bond_acceptor_count int64 | rotatable_bond_count int64 | heavy_atom_count int64 | flash_point string | boiling_point string | acute_aquatic_toxicity int64 | acute_toxicity_dermal int64 | acute_toxicity_inhalation int64 | acute_toxicity_oral int64 | aspiration_hazard int64 | carcinogenicity int64 | chronic_aquatic_toxicity int64 | eye_damage_irritation int64 | flammable_liquids int64 | flammable_solids int64 | germ_cell_mutagenicity int64 | metal_corrosion int64 | organic_peroxides int64 | reproductive_toxicity int64 | respiratory_sensitization int64 | self_reactive_substances int64 | skin_corrosion_irritation int64 | skin_sensitization int64 | stot_repeated_exposure int64 | stot_single_exposure int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Methane, dichlorodinitro- | 1587-41-3 | 15,318 | dichloro(dinitro)methane | C([N+](=O)[O-])([N+](=O)[O-])(Cl)Cl | InChI=1S/CCl2N2O4/c2-1(3,4(6)7)5(8)9 | VLWDJCZBZPKOGX-UHFFFAOYSA-N | CCl2N2O4 | 174.92 | 173.923512 | 1.3 | 91.6 | 128 | 0 | 0 | 4 | 0 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Urea, 1-isopropyl-2-thio- | 1719-76-2 | 1,711,921 | propan-2-ylthiourea | CC(C)NC(=S)N | InChI=1S/C4H10N2S/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7) | POXAIQSXNOEQGM-UHFFFAOYSA-N | C4H10N2S | 118.2 | 118.05647 | 0.4 | 70.1 | 70 | 0 | 2 | 1 | 1 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Trisiloxane, 1,1,1,3,5,5,5-heptamethyl-3-hexyl- | 1873-90-1 | 120,595 | hexyl-methyl-bis(trimethylsilyloxy)silane | CCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C | InChI=1S/C13H34O2Si3/c1-9-10-11-12-13-18(8,14-16(2,3)4)15-17(5,6)7/h9-13H2,1-8H3 | PNJMJEXVQAFSBS-UHFFFAOYSA-N | C13H34O2Si3 | 306.66 | 306.18666 | null | 18.5 | 215 | 0 | 0 | 2 | 9 | 18 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Allyl trisulfide | 2050-87-5 | 16,315 | 3-(prop-2-enyltrisulfanyl)prop-1-ene | C=CCSSSCC=C | InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 | UBAXRAHSPKWNCX-UHFFFAOYSA-N | C6H10S3 | 178.3 | 177.994464 | 2.6 | 75.9 | 70 | 0 | 0 | 3 | 6 | 9 | null | 112.00 to 120.00 °C. @ 16.00 mm Hg | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-Butyn-2-ol, 4-bromo-2-methyl- | 2063-19-6 | 200,427 | 4-bromo-2-methylbut-3-yn-2-ol | CC(C)(C#CBr)O | InChI=1S/C5H7BrO/c1-5(2,7)3-4-6/h7H,1-2H3 | PCIPCEOKFBAUNM-UHFFFAOYSA-N | C5H7BrO | 163.01 | 161.96803 | 1.3 | 20.2 | 115 | 0 | 1 | 1 | 1 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
2-Propanol, 1-dibutylamino- | 2109-64-0 | 294,557 | 1-(dibutylamino)propan-2-ol | CCCCN(CCCC)CC(C)O | InChI=1S/C11H25NO/c1-4-6-8-12(9-7-5-2)10-11(3)13/h11,13H,4-10H2,1-3H3 | ICMJHPBQTVWCNT-UHFFFAOYSA-N | C11H25NO | 187.32 | 187.193614 | 2.5 | 23.5 | 98 | 0 | 1 | 2 | 8 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Stannane, tetrapropyl- | 2176-98-9 | 16,585 | tetrapropylstannane | CCC[Sn](CCC)(CCC)CCC | InChI=1S/4C3H7.Sn/c4*1-3-2;/h4*1,3H2,2H3; | OIQCWAIEHVRCCG-UHFFFAOYSA-N | C12H28Sn | 291.06 | 292.121303 | null | 0 | 80 | 0 | 0 | 0 | 8 | 13 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 |
Boric acid, tris(2-ethylhexyl) ester | 2467-13-2 | 17,177 | tris(2-ethylhexyl) borate | B(OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC | InChI=1S/C24H51BO3/c1-7-13-16-22(10-4)19-26-25(27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 | DLVYHYUFIXLWKV-UHFFFAOYSA-N | C24H51BO3 | 398.5 | 398.393126 | null | 27.7 | 267 | 0 | 0 | 3 | 21 | 28 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Phosphorothioic acid, O,O-diethyl S-(2-(ethylsulfonyl)ethyl) ester | 2496-91-5 | 17,239 | 1-diethoxyphosphorylsulfanyl-2-ethylsulfonylethane | CCOP(=O)(OCC)SCCS(=O)(=O)CC | InChI=1S/C8H19O5PS2/c1-4-12-14(9,13-5-2)15-7-8-16(10,11)6-3/h4-8H2,1-3H3 | VMXCTQSDRPKAOC-UHFFFAOYSA-N | C8H19O5PS2 | 290.3 | 290.041153 | 0.1 | 103 | 312 | 0 | 0 | 6 | 9 | 16 | null | null | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Plumbane, acetoxytriethyl- | 2587-81-7 | 16,683,282 | triethylplumbyl acetate | CC[Pb](CC)(CC)OC(=O)C | InChI=1S/C2H4O2.3C2H5.Pb/c1-2(3)4;3*1-2;/h1H3,(H,3,4);3*1H2,2H3;/q;;;;+1/p-1 | ZFNWDVUSZNZYLD-UHFFFAOYSA-M | C8H18O2Pb | 353 | 354.10733 | null | 26.3 | 122 | 0 | 0 | 2 | 5 | 11 | null | null | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
Phosphorodithioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester | 2703-37-9 | 75,917 | 2-ethylsulfinylethylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane | CCS(=O)CCSP(=S)(OC)OC | InChI=1S/C6H15O3PS3/c1-4-13(7)6-5-12-10(11,8-2)9-3/h4-6H2,1-3H3 | UILALIJMTSYZSE-UHFFFAOYSA-N | C6H15O3PS3 | 262.4 | 261.992095 | 1 | 112 | 201 | 0 | 0 | 6 | 7 | 13 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ammonium, (3-cyano-2-hydroxypropyl)trimethyl-, chloride, L- | 2788-28-5 | 200,829 | [(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium chloride | C[N+](C)(C)C[C@@H](CC#N)O.[Cl-] | InChI=1S/C7H15N2O.ClH/c1-9(2,3)6-7(10)4-5-8;/h7,10H,4,6H2,1-3H3;1H/q+1;/p-1/t7-;/m1./s1 | ZOYKKWXSDFNANU-OGFXRTJISA-M | C7H15ClN2O | 178.66 | 178.087291 | null | 44 | 139 | 0 | 1 | 3 | 3 | 11 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,6-Heptadien-4-ol | 2883-45-6 | 17,902 | hepta-1,6-dien-4-ol | C=CCC(CC=C)O | InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2 | UTGFOWQYZKTZTN-UHFFFAOYSA-N | C7H12O | 112.17 | 112.088815 | 1.8 | 20.2 | 66 | 0 | 1 | 1 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,4-Butanediol, 2-methyl- | 2938-98-9 | 18,053 | 2-methylbutane-1,4-diol | CC(CCO)CO | InChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3 | MWCBGWLCXSUTHK-UHFFFAOYSA-N | C5H12O2 | 104.15 | 104.08373 | 0 | 40.5 | 37 | 0 | 2 | 2 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Urea, 1,3-diisopropyl-2-thio- | 2986-17-6 | 2,758,386 | 1,3-di(propan-2-yl)thiourea | CC(C)NC(=S)NC(C)C | InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10) | KREOCUNMMFZOOS-UHFFFAOYSA-N | C7H16N2S | 160.28 | 160.10342 | 1.6 | 56.2 | 98 | 0 | 2 | 1 | 2 | 10 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Carbamic chloride, bis(2-chloroethyl)- | 2998-56-3 | 76,346 | N,N-bis(2-chloroethyl)carbamoyl chloride | C(CCl)N(CCCl)C(=O)Cl | InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2 | JAHXVUPWHXMPLG-UHFFFAOYSA-N | C5H8Cl3NO | 204.48 | 202.967147 | 2 | 20.3 | 103 | 0 | 0 | 1 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 |
Ammonium, (2-hydroxy-3-chloropropyl)octadecyldimethyl-, chloride | 3001-63-6 | 102,919 | (3-chloro-2-hydroxypropyl)-dimethyl-octadecylazanium chloride | CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(CCl)O.[Cl-] | InChI=1S/C23H49ClNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(2,3)22-23(26)21-24;/h23,26H,4-22H2,1-3H3;1H/q+1;/p-1 | QIKIJFUVHGOQOK-UHFFFAOYSA-M | C23H49Cl2NO | 426.5 | 425.319121 | null | 20.2 | 283 | 0 | 1 | 2 | 20 | 27 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Phosphorous acid, trioctyl ester | 3028-88-4 | 76,413 | trioctyl phosphite | CCCCCCCCOP(OCCCCCCCC)OCCCCCCCC | InChI=1S/C24H51O3P/c1-4-7-10-13-16-19-22-25-28(26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3/h4-24H2,1-3H3 | QOQNJVLFFRMJTQ-UHFFFAOYSA-N | C24H51O3P | 418.6 | 418.357583 | 10.3 | 27.7 | 234 | 0 | 0 | 3 | 24 | 28 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Nonaethylene glycol | 3386-18-3 | 4,867 | 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol | C(COCCOCCOCCOCCOCCOCCOCCOCCO)O | InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 | YZUUTMGDONTGTN-UHFFFAOYSA-N | C18H38O10 | 414.5 | 414.246497 | -2.3 | 114 | 245 | 0 | 2 | 10 | 25 | 28 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Pseudourea, 2-dodecyl-2-thio-, hydrobromide | 3545-42-4 | 77,086 | dodecyl carbamimidothioate;hydrobromide | CCCCCCCCCCCCSC(=N)N.Br | InChI=1S/C13H28N2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H3,14,15);1H | WFERTJGZWKWNMF-UHFFFAOYSA-N | C13H29BrN2S | 325.35 | 324.12348 | null | 75.2 | 160 | 0 | 3 | 2 | 12 | 17 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Carbamic acid, diethyl-, ethyl ester | 3553-80-8 | 19,083 | ethyl N,N-diethylcarbamate | CCN(CC)C(=O)OCC | InChI=1S/C7H15NO2/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3 | VAJCYQHLYBTSHG-UHFFFAOYSA-N | C7H15NO2 | 145.2 | 145.110279 | 1.9 | 29.5 | 99 | 0 | 0 | 2 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Pyruvic acid, chloro- | 3681-17-2 | 151,137 | 3-chloro-2-oxopropanoic acid | C(C(=O)C(=O)O)Cl | InChI=1S/C3H3ClO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) | RCWFNCXDFSOVLG-UHFFFAOYSA-N | C3H3ClO3 | 122.51 | 121.977072 | 0.3 | 54.4 | 98 | 0 | 1 | 3 | 2 | 7 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
Carbamic acid, dimethyldithio-, methyl ester | 3735-92-0 | 19,526 | methyl N,N-dimethylcarbamodithioate | CN(C)C(=S)SC | InChI=1S/C4H9NS2/c1-5(2)4(6)7-3/h1-3H3 | NBBZMDUHKWRYSZ-UHFFFAOYSA-N | C4H9NS2 | 135.3 | 135.017642 | 1.3 | 60.6 | 70 | 0 | 0 | 2 | 1 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Guanidine, butyl-, sulfate (2:1) | 3867-74-1 | 199,248 | bis(2-butylguanidine);sulfuric acid | CCCCN=C(N)N.CCCCN=C(N)N.OS(=O)(=O)O | InChI=1S/2C5H13N3.H2O4S/c2*1-2-3-4-8-5(6)7;1-5(2,3)4/h2*2-4H2,1H3,(H4,6,7,8);(H2,1,2,3,4) | ADDDBBDDYLHOFN-UHFFFAOYSA-N | C10H28N6O4S | 328.44 | 328.189275 | null | 212 | 155 | 0 | 6 | 6 | 6 | 21 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Alanine, 3-((2-carboxyethyl)thio)- | 4033-46-9 | 23,618,202 | (2R)-2-amino-3-(2-carboxyethylsulfanyl)propanoic acid | C(CSC[C@@H](C(=O)O)N)C(=O)O | InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 | FBPINGSGHKXIQA-BYPYZUCNSA-N | C6H11NO4S | 193.22 | 193.040879 | -3.2 | 126 | 173 | 0 | 3 | 6 | 6 | 12 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Hexanoic acid, 6-chloro- | 4224-62-8 | 20,209 | 6-chlorohexanoic acid | C(CCC(=O)O)CCCl | InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9) | XWWKSLXUVZVGSP-UHFFFAOYSA-N | C6H11ClO2 | 150.6 | 150.044757 | 0.9 | 37.3 | 83 | 0 | 1 | 2 | 5 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acrylic acid, 3-chloro-, sodium salt, (Z)- | 4312-97-4 | 23,665,578 | sodium (Z)-3-chloroprop-2-enoate | C(=C\Cl)\C(=O)[O-].[Na+] | InChI=1S/C3H3ClO2.Na/c4-2-1-3(5)6;/h1-2H,(H,5,6);/q;+1/p-1/b2-1-; | BLEGCUTZRFFIPZ-ODZAUARKSA-M | C3H2ClNaO2 | 128.49 | 127.964101 | null | 40.1 | 81 | 0 | 0 | 2 | 1 | 7 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-Butene, 2-chloro- | 4461-41-0 | 5,463,022 | (Z)-2-chlorobut-2-ene | C/C=C(/C)\Cl | InChI=1S/C4H7Cl/c1-3-4(2)5/h3H,1-2H3/b4-3- | DSDHFHLZEFQSFM-ARJAWSKDSA-N | C4H7Cl | 90.55 | 90.023628 | 2.1 | 0 | 45 | 0 | 0 | 0 | 0 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Crotonamide, 3-methyl- | 4479-75-8 | 20,560 | 3-methylbut-2-enamide | CC(=CC(=O)N)C | InChI=1S/C5H9NO/c1-4(2)3-5(6)7/h3H,1-2H3,(H2,6,7) | WHNPOQXWAMXPTA-UHFFFAOYSA-N | C5H9NO | 99.13 | 99.068414 | 0.6 | 43.1 | 101 | 0 | 1 | 1 | 1 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Diethylamine, 2-chloro-, hydrochloride | 4535-87-9 | 13,014,036 | 2-chloro-N-ethylethanamine;hydrochloride | CCNCCCl.Cl | InChI=1S/C4H10ClN.ClH/c1-2-6-4-3-5;/h6H,2-4H2,1H3;1H | ZNPQLXDWQPMSMR-UHFFFAOYSA-N | C4H11Cl2N | 144.04 | 143.026855 | null | 12 | 23 | 0 | 2 | 1 | 3 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Butylamine, N-ethyl-N-nitroso- | 4549-44-4 | 20,680 | N-butyl-N-ethylnitrous amide | CCCCN(CC)N=O | InChI=1S/C6H14N2O/c1-3-5-6-8(4-2)7-9/h3-6H2,1-2H3 | ZGMCNGHHUQZNIH-UHFFFAOYSA-N | C6H14N2O | 130.19 | 130.110613 | 1.7 | 32.7 | 75 | 0 | 0 | 3 | 4 | 9 | 93 °C | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Propane, 1,2,3-trimercapto- | 4756-13-2 | 78,495 | propane-1,2,3-trithiol | C(C(CS)S)S | InChI=1S/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2 | UWHMFGKZAYHMDJ-UHFFFAOYSA-N | C3H8S3 | 140.3 | 139.978814 | 1.2 | 3 | 25 | 0 | 3 | 3 | 2 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
Magnesium, methoxy-, monomethyl carbonate | 4861-79-4 | 78,578 | magnesium;methanolate;methyl carbonate | C[O-].COC(=O)[O-].[Mg+2] | InChI=1S/C2H4O3.CH3O.Mg/c1-5-2(3)4;1-2;/h1H3,(H,3,4);1H3;/q;-1;+2/p-1 | PNVKCUSCADAAMP-UHFFFAOYSA-M | C3H6MgO4 | 130.38 | 130.01165 | null | 72.4 | 46 | 0 | 0 | 4 | 2 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-Butene, 3-chloro-2-methyl- | 5166-35-8 | 21,243 | 3-chloro-2-methylbut-1-ene | CC(C(=C)C)Cl | InChI=1S/C5H9Cl/c1-4(2)5(3)6/h5H,1H2,2-3H3 | UCUDJURUNUQAHQ-UHFFFAOYSA-N | C5H9Cl | 104.58 | 104.039278 | 2.5 | 0 | 57 | 0 | 0 | 0 | 1 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
Ammonium, pentamethylenebis(trimethyl-, diiodide | 5282-80-4 | 21,353 | trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide | C[N+](C)(C)CCCCC[N+](C)(C)C.[I-].[I-] | InChI=1S/C11H28N2.2HI/c1-12(2,3)10-8-7-9-11-13(4,5)6;;/h7-11H2,1-6H3;2*1H/q+2;;/p-2 | SRFSMBZBBSVMKO-UHFFFAOYSA-L | C11H28I2N2 | 442.16 | 442.03419 | null | 0 | 112 | 0 | 0 | 2 | 6 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
L-Alanine, 3-((3-methyl-2-butenyl)thio)- | 5287-46-7 | 21,359 | (2R)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid | CC(=CCSC[C@@H](C(=O)O)N)C | InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 | ULHWZNASVJIOEM-ZETCQYMHSA-N | C8H15NO2S | 189.28 | 189.08235 | -1.2 | 88.6 | 176 | 0 | 2 | 4 | 5 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Thiocyanic acid, decyl ester | 5349-20-2 | 79,301 | decyl thiocyanate | CCCCCCCCCCSC#N | InChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-9-10-13-11-12/h2-10H2,1H3 | SSHHEEVAWJSEPF-UHFFFAOYSA-N | C11H21NS | 199.36 | 199.139471 | 5.4 | 49.1 | 136 | 0 | 0 | 2 | 9 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethanol, 2-bromo-2-nitro- | 5437-60-5 | 95,508 | 2-bromo-2-nitroethanol | C(C([N+](=O)[O-])Br)O | InChI=1S/C2H4BrNO3/c3-2(1-5)4(6)7/h2,5H,1H2 | OGGHUMVMTWCANK-UHFFFAOYSA-N | C2H4BrNO3 | 169.96 | 168.93746 | 0.2 | 66.1 | 69 | 0 | 1 | 3 | 1 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-Propene, 3,3-dimethoxy- | 6044-68-4 | 80,145 | 3,3-dimethoxyprop-1-ene | COC(C=C)OC | InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3 | OBWGMYALGNDUNM-UHFFFAOYSA-N | C5H10O2 | 102.13 | 102.06808 | 0.7 | 18.5 | 48 | 0 | 0 | 2 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Propionaldehyde, 2-methoxy- | 6142-38-7 | 110,788 | 2-methoxypropanal | CC(C=O)OC | InChI=1S/C4H8O2/c1-4(3-5)6-2/h3-4H,1-2H3 | HZVKHMQXJYFYRF-UHFFFAOYSA-N | C4H8O2 | 88.11 | 88.052429 | 0 | 26.3 | 42 | 0 | 0 | 2 | 2 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Phosphonic acid, 1,2-ethanediylbis- | 6145-31-9 | 80,247 | 2-phosphonoethylphosphonic acid | C(CP(=O)(O)O)P(=O)(O)O | InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8) | XYJLPCAKKYOLGU-UHFFFAOYSA-N | C2H8O6P2 | 190.03 | 189.979612 | -3.4 | 115 | 164 | 0 | 4 | 6 | 3 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Silane, ((2-ethoxycarbonyl)ethyl)triethoxy- | 6439-39-0 | 80,909 | ethyl 3-triethoxysilylpropanoate | CCOC(=O)CC[Si](OCC)(OCC)OCC | InChI=1S/C11H24O5Si/c1-5-13-11(12)9-10-17(14-6-2,15-7-3)16-8-4/h5-10H2,1-4H3 | FSTSIHBJBSLSQV-UHFFFAOYSA-N | C11H24O5Si | 264.39 | 264.1393 | null | 54 | 193 | 0 | 0 | 5 | 11 | 17 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
Ammonium, (3-carboxyallyl)trimethyl-, chloride | 6538-82-5 | 6,444,550 | [(E)-3-carboxyprop-2-enyl]-trimethylazanium chloride | C[N+](C)(C)C/C=C/C(=O)O.[Cl-] | InChI=1S/C7H13NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-5H,6H2,1-3H3;1H/b5-4+; | PUKNFWRLBQXPFL-FXRZFVDSSA-N | C7H14ClNO2 | 179.64 | 179.071306 | null | 37.3 | 144 | 0 | 1 | 3 | 3 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Alanine, 3-(methylsulfinyl)-, L-, pyrolyzate | 6853-87-8 | 182,092 | (2R)-2-amino-3-methylsulfinylpropanoic acid | CS(=O)C[C@@H](C(=O)O)N | InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 | ZZLHPCSGGOGHFW-BUKSALPDSA-N | C4H9NO3S | 151.19 | 151.030314 | -4.3 | 99.6 | 136 | 0 | 2 | 5 | 3 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Guanidine, 1-(2-hydroxyethyl)-1-methyl-, dihydrogen phosphate (ester) | 6903-79-3 | 23,342 | 2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate | CN(CCOP(=O)(O)O)C(=N)N | InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10) | FOIPWTMKYXWFGC-UHFFFAOYSA-N | C4H12N3O4P | 197.13 | 197.056543 | -2.5 | 120 | 202 | 0 | 4 | 5 | 5 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, monomethyl ester, (2E,4Z,6E,8E,10E,12E,14E,16E,18E)- | 6983-79-5 | 5,281,226 | (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid | C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O | InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15- | RAFGELQLHMBRHD-SLEZCNMESA-N | C25H30O4 | 394.5 | 394.214409 | 7.5 | 63.6 | 823 | 0 | 1 | 4 | 11 | 29 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Glycine, N,N-dimethyl-, methyl ester | 6/3/48 | 81,569 | methyl 2-(dimethylamino)acetate | CN(C)CC(=O)OC | InChI=1S/C5H11NO2/c1-6(2)4-5(7)8-3/h4H2,1-3H3 | LRZFEBJUJIQVDQ-UHFFFAOYSA-N | C5H11NO2 | 117.15 | 117.078979 | 0.2 | 29.5 | 80 | 0 | 0 | 3 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Galactaric acid, compd. with N,1,5-trimethyl-4-hexenylamine (1:2) | 7492-31-1 | 15,605,556 | bis(N,6-dimethylhept-5-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid | CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O | InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4- | WSXKZIDINJKWPM-IBGZLQDMSA-N | C24H48N2O8 | 492.6 | 492.341067 | null | 180 | 303 | 0 | 8 | 10 | 13 | 34 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Isopentyl sulfoxide | 7726-23-0 | 24,407 | 3-methyl-1-(3-methylbutylsulfinyl)butane | CC(C)CCS(=O)CCC(C)C | InChI=1S/C10H22OS/c1-9(2)5-7-12(11)8-6-10(3)4/h9-10H,5-8H2,1-4H3 | WXYDKGMJJFFORR-UHFFFAOYSA-N | C10H22OS | 190.35 | 190.139137 | 2.6 | 36.3 | 116 | 0 | 0 | 2 | 6 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
Acrylic acid, 2-(hydroxymethyl)-, ethyl ester | 10029-04-6 | 24,827 | ethyl 2-(hydroxymethyl)prop-2-enoate | CCOC(=O)C(=C)CO | InChI=1S/C6H10O3/c1-3-9-6(8)5(2)4-7/h7H,2-4H2,1H3 | SYGAXBISYRORDR-UHFFFAOYSA-N | C6H10O3 | 130.14 | 130.062994 | 0.2 | 46.5 | 117 | 0 | 1 | 3 | 4 | 9 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Butyric acid, 4-amino-, methyl ester, hydrochloride | 13031-60-2 | 2,756,383 | methyl 4-aminobutanoate;hydrochloride | COC(=O)CCCN.Cl | InChI=1S/C5H11NO2.ClH/c1-8-5(7)3-2-4-6;/h2-4,6H2,1H3;1H | WPGPRLVPWACBHW-UHFFFAOYSA-N | C5H12ClNO2 | 153.61 | 153.055656 | null | 52.3 | 72 | 0 | 2 | 3 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ether, methyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl | 13171-18-1 | 25,749 | 1,1,1,3,3,3-hexafluoro-2-methoxypropane | COC(C(F)(F)F)C(F)(F)F | InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3 | VNXYDFNVQBICRO-UHFFFAOYSA-N | C4H4F6O | 182.06 | 182.016634 | 2.4 | 9.2 | 110 | 0 | 0 | 7 | 1 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Acetic acid, cyano-, isopropyl ester | 13361-30-3 | 25,917 | propan-2-yl 2-cyanoacetate | CC(C)OC(=O)CC#N | InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3 | BESQLCCRQYTQQI-UHFFFAOYSA-N | C6H9NO2 | 127.14 | 127.063329 | 0.8 | 50.1 | 142 | 0 | 0 | 3 | 3 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Isothiocyanic acid, 2-chloroallyl ester | 14214-31-4 | 26,575 | 2-chloro-3-isothiocyanatoprop-1-ene | C=C(CN=C=S)Cl | InChI=1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2 | DGBFPSVUFUDQNA-UHFFFAOYSA-N | C4H4ClNS | 133.6 | 132.975298 | 2.8 | 44.5 | 115 | 0 | 0 | 2 | 2 | 7 | null | null | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
1-Propanol, 2,3,3,3-tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy)- | 14548-74-4 | 2,736,150 | 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-ol | C(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)O | InChI=1S/C9H3F17O3/c10-2(1-27,5(14,15)16)28-9(25,26)4(13,7(20,21)22)29-8(23,24)3(11,12)6(17,18)19/h27H,1H2 | URIUSGOUQUQAMG-UHFFFAOYSA-N | C9H3F17O3 | 482.09 | 481.981073 | 5.4 | 38.7 | 576 | 0 | 1 | 20 | 7 | 29 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Arsenic acid, calcium salt (1:1) | 15195-00-3 | 203,784 | calcium hydrogen arsorate | O[As](=O)([O-])[O-].[Ca+2] | InChI=1S/AsH3O4.Ca/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+2/p-2 | RTFOOERBKBOMSV-UHFFFAOYSA-L | AsCaHO4 | 180.01 | 179.871669 | null | 83.4 | 46 | 0 | 1 | 4 | 0 | 6 | null | null | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ethanethioamide, 2-methoxy- | 15536-75-1 | 20,323,369 | 2-methoxyethanethioamide | COCC(=S)N | InChI=1S/C3H7NOS/c1-5-2-3(4)6/h2H2,1H3,(H2,4,6) | DGESBPSZKAQEOE-UHFFFAOYSA-N | C3H7NOS | 105.16 | 105.024835 | -0.4 | 67.3 | 54 | 0 | 1 | 2 | 2 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Propene, 1-chloro- (E)- | 16136-85-9 | 5,284,364 | (E)-1-chloroprop-1-ene | C/C=C/Cl | InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ | OWXJKYNZGFSVRC-NSCUHMNNSA-N | C3H5Cl | 76.52 | 76.007978 | 1.7 | 0 | 22 | 0 | 0 | 0 | 0 | 4 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Phosphorothioic acid, O,O-dimethyl S-(2-(ethylsulfonyl)ethyl) ester | 17040-19-6 | 28,213 | 1-dimethoxyphosphorylsulfanyl-2-ethylsulfonylethane | CCS(=O)(=O)CCSP(=O)(OC)OC | InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 | PZIRJMYRYORVIT-UHFFFAOYSA-N | C6H15O5PS2 | 262.3 | 262.009853 | -0.3 | 103 | 286 | 0 | 0 | 6 | 7 | 14 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Butanoic acid, 4-isothiocyanato-, ethyl ester | 17126-65-7 | 123,372 | ethyl 4-isothiocyanatobutanoate | CCOC(=O)CCCN=C=S | InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3 | FAGABVVHWPYGBK-UHFFFAOYSA-N | C7H11NO2S | 173.24 | 173.05105 | 2.1 | 70.8 | 164 | 0 | 0 | 4 | 6 | 11 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propylamine, 3-(trimethylsilyl)- | 18187-14-9 | 87,498 | 3-trimethylsilylpropan-1-amine | C[Si](C)(C)CCCN | InChI=1S/C6H17NSi/c1-8(2,3)6-4-5-7/h4-7H2,1-3H3 | PFRLCKFENIXNMM-UHFFFAOYSA-N | C6H17NSi | 131.29 | 131.113026 | null | 26 | 56 | 0 | 1 | 1 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acetamide, N-methyl-N-(2-propynyl)- | 18341-31-6 | 29,033 | N-methyl-N-prop-2-ynylacetamide | CC(=O)N(C)CC#C | InChI=1S/C6H9NO/c1-4-5-7(3)6(2)8/h1H,5H2,2-3H3 | VYAMKMQYVSEZSB-UHFFFAOYSA-N | C6H9NO | 111.14 | 111.068414 | -0.2 | 20.3 | 131 | 0 | 0 | 1 | 1 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-Propanol, 2-ethoxy- | 19089-47-5 | 29,420 | 2-ethoxypropan-1-ol | CCOC(C)CO | InChI=1S/C5H12O2/c1-3-7-5(2)4-6/h5-6H,3-4H2,1-2H3 | DEDUBNVYPMOFDR-UHFFFAOYSA-N | C5H12O2 | 104.15 | 104.08373 | 0.2 | 29.5 | 37 | 0 | 1 | 2 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Pentanoic acid, 2-ethyl- | 20225-24-5 | 30,020 | 2-ethylpentanoic acid | CCCC(CC)C(=O)O | InChI=1S/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9) | BAZMYXGARXYAEQ-UHFFFAOYSA-N | C7H14O2 | 130.18 | 130.09938 | 2.2 | 37.3 | 88 | 0 | 1 | 2 | 4 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-Butene, 2-bromo-1,1,1,4,4,4-hexafluoro-, (E)- | 20591-32-6 | 5,366,001 | (Z)-2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene | C(=C(/C(F)(F)F)\Br)\C(F)(F)F | InChI=1S/C4HBrF6/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1- | KSWYRKGFPCBMHX-UPHRSURJSA-N | C4HBrF6 | 242.94 | 241.91658 | 3.2 | 0 | 162 | 0 | 0 | 6 | 0 | 11 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Manganese chloride, dihydrate | 20603-88-7 | 30,200 | manganese(2+);dichloride;dihydrate | O.O.[Cl-].[Cl-].[Mn+2] | InChI=1S/2ClH.Mn.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2 | BEYCFZBNRLPHEP-UHFFFAOYSA-L | Cl2H4MnO2 | 161.87 | 160.896878 | null | 2 | 0 | 0 | 2 | 4 | 0 | 5 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Tellurium, tetrakis(diethyldithiocarbamato)- | 20941-65-5 | 519,829 | [tris(diethylcarbamothioylsulfanyl)-lambda4-tellanyl] N,N-diethylcarbamodithioate | CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC | InChI=1S/C20H40N4S8Te/c1-9-21(10-2)17(25)29-33(30-18(26)22(11-3)12-4,31-19(27)23(13-5)14-6)32-20(28)24(15-7)16-8/h9-16H2,1-8H3 | DADTZHAWDPZVFJ-UHFFFAOYSA-N | C20H40N4S8Te | 720.7 | 722.008089 | null | 243 | 526 | 0 | 0 | 8 | 16 | 33 | null | null | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Carbamodithioic acid, (2-aminoethyl)- | 20950-84-9 | 3,246,302 | 2-aminoethylcarbamodithioic acid | C(CNC(=S)S)N | InChI=1S/C3H8N2S2/c4-1-2-5-3(6)7/h1-2,4H2,(H2,5,6,7) | NJGRNRAXMBFJJY-UHFFFAOYSA-N | C3H8N2S2 | 136.24 | 136.012891 | -0.2 | 71.1 | 64 | 0 | 3 | 3 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-Butanethiol, 4-amino- | 21100-03-8 | 30,486 | 4-aminobutane-1-thiol | C(CCS)CN | InChI=1S/C4H11NS/c5-3-1-2-4-6/h6H,1-5H2 | RIRRYXTXJAZPMP-UHFFFAOYSA-N | C4H11NS | 105.2 | 105.061221 | 0.3 | 27 | 23 | 0 | 2 | 2 | 3 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propanoic acid, 2-amino-3-phosphono-, (2R)- | 23052-80-4 | 177,120 | (2R)-2-amino-3-phosphonopropanoic acid | C([C@@H](C(=O)O)N)P(=O)(O)O | InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 | LBTABPSJONFLPO-REOHCLBHSA-N | C3H8NO5P | 169.07 | 169.014009 | -5.2 | 121 | 174 | 0 | 4 | 6 | 3 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Allothreonine, D- | 24830-94-2 | 90,624 | (2R,3R)-2-amino-3-hydroxybutanoic acid | C[C@H]([C@H](C(=O)O)N)O | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 | AYFVYJQAPQTCCC-PWNYCUMCSA-N | C4H9NO3 | 119.12 | 119.058243 | -2.9 | 83.6 | 93 | 0 | 3 | 4 | 2 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-Butanamine, N-nitroso-N-propyl- | 25413-64-3 | 32,965 | N-butyl-N-propylnitrous amide | CCCCN(CCC)N=O | InChI=1S/C7H16N2O/c1-3-5-7-9(8-10)6-4-2/h3-7H2,1-2H3 | SVTBQUKRCVPUHS-UHFFFAOYSA-N | C7H16N2O | 144.21 | 144.126263 | 2.3 | 32.7 | 85 | 0 | 0 | 3 | 5 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethene, 1,1'-(oxybis(methylenesulfonyl))bis- | 26750-50-5 | 94,374 | 1-(ethenylsulfonylmethoxymethylsulfonyl)ethene | C=CS(=O)(=O)COCS(=O)(=O)C=C | InChI=1S/C6H10O5S2/c1-3-12(7,8)5-11-6-13(9,10)4-2/h3-4H,1-2,5-6H2 | KAMCBFNNGGVPPW-UHFFFAOYSA-N | C6H10O5S2 | 226.3 | 225.996966 | 0 | 94.3 | 326 | 0 | 0 | 5 | 6 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ethanol, 2-(methylnitrosoamino)- | 26921-68-6 | 33,646 | N-(2-hydroxyethyl)-N-methylnitrous amide | CN(CCO)N=O | InChI=1S/C3H8N2O2/c1-5(4-7)2-3-6/h6H,2-3H2,1H3 | GFOKXZBYAVRDMO-UHFFFAOYSA-N | C3H8N2O2 | 104.11 | 104.058578 | -0.5 | 52.9 | 56 | 0 | 1 | 4 | 2 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ethene, dichlorodifluoro- | 27156-03-2 | 3,032,334 | (E)-1,2-dichloro-1,2-difluoroethene | C(=C(/F)\Cl)(\F)/Cl | InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1+ | UPVJEODAZWTJKZ-OWOJBTEDSA-N | C2Cl2F2 | 132.92 | 131.934512 | 2.4 | 0 | 67 | 0 | 0 | 2 | 0 | 6 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Octatriene, dimethyl- | 29714-87-2 | 6,434,062 | (3E,5E)-3,7-dimethylocta-1,3,5-triene | CC(C)/C=C/C=C(\C)/C=C | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+ | PMRMCTRIVCIICU-LQPGMRSMSA-N | C10H16 | 136.23 | 136.125201 | 4.1 | 0 | 147 | 0 | 0 | 0 | 3 | 10 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-Propanamine, N-methyl-N-nitroso- | 30533-08-5 | 92,271 | N-methyl-N-propan-2-ylnitrous amide | CC(C)N(C)N=O | InChI=1S/C4H10N2O/c1-4(2)6(3)5-7/h4H,1-3H3 | KQDYNYCCEGQPTN-UHFFFAOYSA-N | C4H10N2O | 102.14 | 102.079313 | 1 | 32.7 | 62 | 0 | 0 | 3 | 1 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Methanearsonic acid, iron salt | 33972-75-7 | 161,792 | iron(3+);methyl-dioxido-oxo-lambda5-arsane | C[As](=O)([O-])[O-].[Fe+3] | InChI=1S/CH5AsO3.Fe/c1-2(3,4)5;/h1H3,(H2,3,4,5);/q;+3/p-2 | USKYFYZTLFGKMC-UHFFFAOYSA-L | CH3AsFeO3+ | 193.8 | 193.864749 | null | 63.2 | 49 | 1 | 0 | 3 | 0 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
L-Alanine, gamma-(hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl- | 35597-43-4 | 5,462,314 | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid | C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N | InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1 | GINJFDRNADDBIN-FXQIFTODSA-N | C11H22N3O6P | 323.28 | 323.124622 | -4.9 | 159 | 455 | 0 | 5 | 7 | 8 | 21 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Zincate(2-), bis(L-aspartato(2-)-N,O(sup 1))-, dihydrogen, (T-4)- | 36393-20-1 | 56,841,018 | zinc bis((2S)-2-amino-4-hydroxy-4-oxobutanoate) | C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O.[Zn+2] | InChI=1S/2C4H7NO4.Zn/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1 | POEVDIARYKIEGF-CEOVSRFSSA-L | C8H12N2O8Zn | 329.6 | 327.988507 | null | 207 | 127 | 0 | 4 | 10 | 4 | 19 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Phosphorodithioic acid, S-2-(isopropylthio)ethyl O,O-dimethyl ester | 36614-38-7 | 37,490 | dimethoxy-(2-propan-2-ylsulfanylethylsulfanyl)-sulfanylidene-lambda5-phosphane | CC(C)SCCSP(=S)(OC)OC | InChI=1S/C7H17O2PS3/c1-7(2)12-5-6-13-10(11,8-3)9-4/h7H,5-6H2,1-4H3 | SPCNPOWOBZQWJK-UHFFFAOYSA-N | C7H17O2PS3 | 260.4 | 260.01283 | 3.1 | 101 | 167 | 0 | 0 | 5 | 7 | 13 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Hydrazinecarbothioamide, 2,2'-methylenebis- | 39603-48-0 | 3,037,919 | [(2-carbamothioylhydrazinyl)methylamino]thiourea | C(NNC(=S)N)NNC(=S)N | InChI=1S/C3H10N6S2/c4-2(10)8-6-1-7-9-3(5)11/h6-7H,1H2,(H3,4,8,10)(H3,5,9,11) | JKSKMVKDSOOOFA-UHFFFAOYSA-N | C3H10N6S2 | 194.3 | 194.040837 | -1.5 | 164 | 131 | 0 | 6 | 4 | 4 | 11 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-Nonen-1-ol, (2Z)- | 41453-56-9 | 5,365,027 | (Z)-non-2-en-1-ol | CCCCCC/C=C\CO | InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7- | NSSALFVIQPAIQK-FPLPWBNLSA-N | C9H18O | 142.24 | 142.135765 | 3 | 20.2 | 76 | 0 | 1 | 1 | 6 | 10 | null | 96.00 °C. @ 10.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Ammonium, dodecyldimethyl(2-hydroxy-3-chloropropyl)-, chloride | 41892-01-7 | 39,044 | (3-chloro-2-hydroxypropyl)-dodecyl-dimethylazanium chloride | CCCCCCCCCCCC[N+](C)(C)CC(CCl)O.[Cl-] | InChI=1S/C17H37ClNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)16-17(20)15-18;/h17,20H,4-16H2,1-3H3;1H/q+1;/p-1 | JTTBZVHEXMQSMM-UHFFFAOYSA-M | C17H37Cl2NO | 342.4 | 341.22522 | null | 20.2 | 209 | 0 | 1 | 2 | 14 | 21 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-Butanol, 4-(propylnitrosamino)- | 51938-12-6 | 40,184 | N-(4-hydroxybutyl)-N-propylnitrous amide | CCCN(CCCCO)N=O | InChI=1S/C7H16N2O2/c1-2-5-9(8-11)6-3-4-7-10/h10H,2-7H2,1H3 | UWWNOBIHFJLOSY-UHFFFAOYSA-N | C7H16N2O2 | 160.21 | 160.121178 | 0.5 | 52.9 | 98 | 0 | 1 | 4 | 6 | 11 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DL-Homocysteine, N-acetyl- | 55585-92-7 | 108,348 | 2-acetamido-4-sulfanylbutanoic acid | CC(=O)NC(CCS)C(=O)O | InChI=1S/C6H11NO3S/c1-4(8)7-5(2-3-11)6(9)10/h5,11H,2-3H2,1H3,(H,7,8)(H,9,10) | REYLLNRLWCBKCM-UHFFFAOYSA-N | C6H11NO3S | 177.22 | 177.045964 | -0.3 | 67.4 | 160 | 0 | 3 | 4 | 4 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-Propanol, 1,3-diazido- | 57011-48-0 | 151,367 | 1,3-diazidopropan-2-ol | C(C(CN=[N+]=[N-])O)N=[N+]=[N-] | InChI=1S/C3H6N6O/c4-8-6-1-3(10)2-7-9-5/h3,10H,1-2H2 | MNVPEHHHGCEGFZ-UHFFFAOYSA-N | C3H6N6O | 142.12 | 142.060309 | 1.4 | 49 | 157 | 0 | 1 | 5 | 4 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
Ethane, 2-(difluoromethoxy)-1,1,1,2-tetrafluoro-, (+-)- | 57041-67-5 | 42,113 | 2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane | C(C(F)(F)F)(OC(F)F)F | InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H | DPYMFVXJLLWWEU-UHFFFAOYSA-N | C3H2F6O | 168.04 | 168.000984 | 2.6 | 9.2 | 97 | 0 | 0 | 7 | 2 | 10 | null | 23.5 °C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 |
Guanidine, 1,1'-(iminobis(octamethylene))di-, triacetate | 57520-17-9 | 162,366 | acetic acid;2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine | CC(=O)O.CC(=O)O.CC(=O)O.C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N | InChI=1S/C18H41N7.3C2H4O2/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2(3)4/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*1H3,(H,3,4) | FKWDSATZSMJRLC-UHFFFAOYSA-N | C24H53N7O6 | 535.7 | 535.405732 | null | 253 | 333 | 0 | 8 | 9 | 18 | 37 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-Propene, 2-(fluoromethoxy)-1,1,3,3,3-pentafluoro- | 58109-34-5 | 105,015 | 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene | C(OC(=C(F)F)C(F)(F)F)F | InChI=1S/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2 | VMCHRPIQINOPJR-UHFFFAOYSA-N | C4H2F6O | 180.05 | 180.000984 | 2.2 | 9.2 | 154 | 0 | 0 | 7 | 2 | 11 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
L-Arginine, N(sup 2)-(1-oxododecyl)-, ethyl ester, monohydrochloride | 60372-77-2 | 25,229,630 | ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;hydrochloride | CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.Cl | InChI=1S/C20H40N4O3.ClH/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H/t17-;/m0./s1 | CUBZMGWLVMQKNE-LMOVPXPDSA-N | C20H41ClN4O3 | 421 | 420.286719 | null | 120 | 423 | 0 | 4 | 4 | 18 | 28 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Butyric acid, 4-(methylnitrosoamino)- | 61445-55-4 | 43,659 | 4-[methyl(nitroso)amino]butanoic acid | CN(CCCC(=O)O)N=O | InChI=1S/C5H10N2O3/c1-7(6-10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9) | SJLBIPLIGYWGJV-UHFFFAOYSA-N | C5H10N2O3 | 146.14 | 146.069142 | 0 | 70 | 126 | 0 | 1 | 5 | 4 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 |
Butyric acid, 4-fluoro-2-hydroxy-, methyl ester | 63904-99-4 | 45,064 | methyl 4-fluoro-2-hydroxybutanoate | COC(=O)C(CCF)O | InChI=1S/C5H9FO3/c1-9-5(8)4(7)2-3-6/h4,7H,2-3H2,1H3 | NECLRVWWJVIMBL-UHFFFAOYSA-N | C5H9FO3 | 136.12 | 136.053572 | 0.2 | 46.5 | 94 | 0 | 1 | 4 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Empigen BB | 66455-29-6 | 12,687 | carboxymethyl-dodecyl-dimethylazanium | CCCCCCCCCCCC[N+](C)(C)CC(=O)O | InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3/p+1 | DVEKCXOJTLDBFE-UHFFFAOYSA-O | C16H34NO2+ | 272.45 | 272.258954 | 5.5 | 37.3 | 227 | 1 | 1 | 2 | 13 | 19 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Butyric acid, beta-amino-beta-ureido-, ethyl ester | 73758-52-8 | 52,411 | ethyl 3-amino-3-(carbamoylamino)butanoate | CCOC(=O)CC(C)(N)NC(=O)N | InChI=1S/C7H15N3O3/c1-3-13-5(11)4-7(2,9)10-6(8)12/h3-4,9H2,1-2H3,(H3,8,10,12) | USZCLVNQMQEOBA-UHFFFAOYSA-N | C7H15N3O3 | 189.21 | 189.111341 | -1.4 | 107 | 207 | 0 | 3 | 4 | 5 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
Carbazic acid, 3-thiocarbamoyldithio-, potassium salt | 73771-62-7 | 23,704,134 | potassium N-(carbamothioylamino)carbamodithioate | C(=S)(N)NNC(=S)[S-].[K+] | InChI=1S/C2H5N3S3.K/c3-1(6)4-5-2(7)8;/h(H3,3,4,6)(H2,5,7,8);/q;+1/p-1 | FEGUKRZLNQXHTK-UHFFFAOYSA-M | C2H4KN3S3 | 205.4 | 204.920442 | null | 115 | 116 | 0 | 3 | 3 | 0 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,2,3-Hexadecanetriol, 3,7,11,15-tetramethyl- | 74563-64-7 | 3,018,525 | 3,7,11,15-tetramethylhexadecane-1,2,3-triol | CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O | InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3 | CGIHFIDULQUVJG-UHFFFAOYSA-N | C20H42O3 | 330.5 | 330.313395 | 5.9 | 60.7 | 280 | 0 | 3 | 3 | 14 | 23 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
Acetic acid, chloro-, compd. with 1-dodecanamine (1:1) | 78961-20-3 | 12,721,583 | 2-chloroacetic acid;dodecan-1-amine | CCCCCCCCCCCCN.C(C(=O)O)Cl | InChI=1S/C12H27N.C2H3ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5/h2-13H2,1H3;1H2,(H,4,5) | LCZIQCSYIXULBD-UHFFFAOYSA-N | C14H30ClNO2 | 279.84 | 279.196507 | null | 63.3 | 124 | 0 | 2 | 3 | 11 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,4,6,10,14-Hexadecapentaenoic acid, 3,7,11,15-tetramethyl-, (all-E)- | 81485-25-8 | 6,437,836 | (2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid | CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C(=O)O)/C)/C)/C)C | InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+ | UUBHZHZSIKRVIV-KCXSXWJSSA-N | C20H30O2 | 302.5 | 302.22458 | 6.9 | 37.3 | 496 | 0 | 1 | 2 | 9 | 22 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethanol, 2-(butylnitroamino)-, nitrate (ester) | 82486-82-6 | 150,000 | 2-[butyl(nitro)amino]ethyl nitrate | CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-] | InChI=1S/C6H13N3O5/c1-2-3-4-7(8(10)11)5-6-14-9(12)13/h2-6H2,1H3 | TUIUTESNLKHOHQ-UHFFFAOYSA-N | C6H13N3O5 | 207.18 | 207.085521 | 2.2 | 104 | 187 | 0 | 0 | 6 | 6 | 14 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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