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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3-OXOBUTYRONITRILE | 002469-99-0 | 75,579 | 3-oxobutanenitrile | CC(=O)CC#N | InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3 | OPXYNEYEDHAXOM-UHFFFAOYSA-N | C4H5NO | 83.09 | 83.037114 | -0.2 | 40.9 | 97 | 0 | 0 | 2 | 1 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N,N'-(1,2-DIHYDROXY-1,2-ETHANEDIYL)BIS-2-PROPENAMIDE | 000868-63-3 | 102,501 | N-[1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide | C=CC(=O)NC(C(NC(=O)C=C)O)O | InChI=1S/C8H12N2O4/c1-3-5(11)9-7(13)8(14)10-6(12)4-2/h3-4,7-8,13-14H,1-2H2,(H,9,11)(H,10,12) | ZMLXKXHICXTSDM-UHFFFAOYSA-N | C8H12N2O4 | 200.19 | 200.079707 | -1 | 98.7 | 226 | 0 | 4 | 4 | 5 | 14 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-AMINO-3,6,9,12-TETRAOXAPENTADECAN-15-OIC ACID | 663921-15-1 | 22,731,902 | 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoic acid | C(COCCOCCOCCOCCN)C(=O)O | InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14) | DKUZHSDZSMQOGQ-UHFFFAOYSA-N | C11H23NO6 | 265.3 | 265.152538 | -4.1 | 100 | 190 | 0 | 2 | 7 | 14 | 18 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-CYANOPROPANOIC ACID, ETHYL ESTER | 010137-67-4 | 82,393 | ethyl 3-cyanopropanoate | CCOC(=O)CCC#N | InChI=1S/C6H9NO2/c1-2-9-6(8)4-3-5-7/h2-4H2,1H3 | BFSBTNGKMMFQNL-UHFFFAOYSA-N | C6H9NO2 | 127.14 | 127.063329 | 0.1 | 50.1 | 133 | 0 | 0 | 3 | 4 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEXANOIC ACID, HYDRAZIDE | 002443-62-1 | 75,548 | hexanehydrazide | CCCCCC(=O)NN | InChI=1S/C6H14N2O/c1-2-3-4-5-6(9)8-7/h2-5,7H2,1H3,(H,8,9) | QKWRNBNHSRYCOE-UHFFFAOYSA-N | C6H14N2O | 130.19 | 130.110613 | 0.5 | 55.1 | 83 | 0 | 2 | 2 | 4 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-PROPYNAMIDE | 007341-96-0 | 101,445 | prop-2-ynamide | C#CC(=O)N | InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5) | HCJTYESURSHXNB-UHFFFAOYSA-N | C3H3NO | 69.06 | 69.021464 | -0.4 | 43.1 | 86 | 0 | 1 | 1 | 0 | 5 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-BROMO-N,N-DIMETHYLETHANAMINE HYDROBROMIDE | 002862-39-7 | 45,791,347 | 2-bromo-N,N-dimethylethanamine;hydrobromide | CN(C)CCBr.Br | InChI=1S/C4H10BrN.BrH/c1-6(2)4-3-5;/h3-4H2,1-2H3;1H | MFRUVSDIZTZFFL-UHFFFAOYSA-N | C4H11Br2N | 232.94 | 232.92378 | null | 3.2 | 28 | 0 | 1 | 1 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
8-NONENOIC ACID | 031642-67-8 | 35,860 | non-8-enoic acid | C=CCCCCCCC(=O)O | InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11) | AWQOXJOAQMCOED-UHFFFAOYSA-N | C9H16O2 | 156.22 | 156.11503 | 2.8 | 37.3 | 119 | 0 | 1 | 2 | 7 | 11 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TETRA-N-BUTYLAMMONIUM DECATUNGSTATE | 068109-03-5 | 162,343,862 | bis(dioxido(dioxo)tungsten);tetrakis(tetrabutylazanium) | CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[O-][W](=O)(=O)[O-].[O-][W](=O)(=O)[O-] | InChI=1S/4C16H36N.8O.2W/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;;;;;;/h4*5-16H2,1-4H3;;;;;;;;;;/q4*+1;;;;;4*-1;; | MTUFIVJNZGDRJN-UHFFFAOYSA-N | C64H144N4O8W2 | 1,465.5 | 1,467.00372 | null | 161 | 178 | 0 | 0 | 8 | 48 | 78 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,2'-(CARBONOTHIOYLDISULFANEDIYL)BIS(2-METHYLPROPANOIC ACID) | 355120-40-0 | 12,135,681 | 2-(2-carboxypropan-2-ylsulfanylcarbothioylsulfanyl)-2-methylpropanoic acid | CC(C)(C(=O)O)SC(=S)SC(C)(C)C(=O)O | InChI=1S/C9H14O4S3/c1-8(2,5(10)11)15-7(14)16-9(3,4)6(12)13/h1-4H3,(H,10,11)(H,12,13) | KFNUBPMMXWWWGU-UHFFFAOYSA-N | C9H14O4S3 | 282.4 | 282.005422 | 2.6 | 157 | 293 | 0 | 2 | 7 | 6 | 16 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ETHYLENEDIAMINETETRAACETIC ACID TETRASODIUM HYDRATE | 013235-36-4 | 23,287,279 | tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate | C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.O.O.O.[Na+].[Na+].[Na+].[Na+] | InChI=1S/C10H16N2O8.4Na.4H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;4*1H2/q;4*+1;;;;/p-4 | XFLNVMPCPRLYBE-UHFFFAOYSA-J | C10H20N2Na4O12 | 452.23 | 452.060701 | null | 171 | 293 | 0 | 4 | 14 | 7 | 28 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
MEPROBAMATE | 000057-53-4 | 4,064 | [2-(carbamoyloxymethyl)-2-methylpentyl] carbamate | CCCC(C)(COC(=O)N)COC(=O)N | InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13) | NPPQSCRMBWNHMW-UHFFFAOYSA-N | C9H18N2O4 | 218.25 | 218.126657 | 0.7 | 105 | 212 | 0 | 2 | 4 | 8 | 15 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-PROPANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, CHLORIDE | 000062-51-1 | 6,114 | 2-acetyloxypropyl(trimethyl)azanium chloride | CC(C[N+](C)(C)C)OC(=O)C.[Cl-] | InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1 | JHPHVAVFUYTVCL-UHFFFAOYSA-M | C8H18ClNO2 | 195.69 | 195.102607 | null | 26.3 | 138 | 0 | 0 | 3 | 4 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
MEBUTAMATE (CAPLA) | 000064-55-1 | 6,151 | [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate | CCC(C)C(C)(COC(=O)N)COC(=O)N | InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14) | LEROTMJVBFSIMP-UHFFFAOYSA-N | C10H20N2O4 | 232.28 | 232.142307 | 1.4 | 105 | 237 | 0 | 2 | 4 | 8 | 16 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-PROPANOL, 2-METHYL-2-NITRO- | 000076-39-1 | 6,442 | 2-methyl-2-nitropropan-1-ol | CC(C)(CO)[N+](=O)[O-] | InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3 | MVGJRISPEUZYAQ-UHFFFAOYSA-N | C4H9NO3 | 119.12 | 119.058243 | -0.1 | 66.1 | 93 | 0 | 1 | 3 | 1 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,3-PROPANEDIOL, 2-METHYL-2-PROPYL- | 000078-26-2 | 66,220 | 2-methyl-2-propylpropane-1,3-diol | CCCC(C)(CO)CO | InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3 | JVZZUPJFERSVRN-UHFFFAOYSA-N | C7H16O2 | 132.2 | 132.11503 | 0.9 | 40.5 | 67 | 0 | 2 | 2 | 4 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
ISOPROPYLCARBAMIC ACID 2-(HYDROXYMETHYL)-METHYLPENTYL ESTER CARBAMATE (ESTER) | 000078-44-4 | 2,576 | [2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate | CCCC(C)(COC(=O)N)COC(=O)NC(C)C | InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) | OFZCIYFFPZCNJE-UHFFFAOYSA-N | C12H24N2O4 | 260.33 | 260.173607 | 1.9 | 90.7 | 281 | 0 | 2 | 4 | 9 | 18 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ETHANE, 1,1,2-TRIBROMO- | 000078-74-0 | 66,222 | 1,1,2-tribromoethane | C(C(Br)Br)Br | InChI=1S/C2H3Br3/c3-1-2(4)5/h2H,1H2 | QUMDOMSJJIFTCA-UHFFFAOYSA-N | C2H3Br3 | 266.76 | 265.77644 | 2.7 | 0 | 18 | 0 | 0 | 0 | 1 | 5 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,5-Hexadienoic acid, 3-methoxy-5-methyl-4-oxo- | 000090-65-3 | 1,268,111 | (2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid | CC(=C)C(=O)/C(=C/C(=O)O)/OC | InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4- | VOUGEZYPVGAPBB-XQRVVYSFSA-N | C8H10O4 | 170.16 | 170.057909 | 0.9 | 63.6 | 250 | 0 | 1 | 4 | 4 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
THIOPEROXYDICARBONIC ACID ([(HO)C(S)]2S2), DIBUTYL ESTER | 000105-77-1 | 66,926 | O-butyl (butoxycarbothioyldisulfanyl)methanethioate | CCCCOC(=S)SSC(=S)OCCCC | InChI=1S/C10H18O2S4/c1-3-5-7-11-9(13)15-16-10(14)12-8-6-4-2/h3-8H2,1-2H3 | QCAZHHXMIVSLMW-UHFFFAOYSA-N | C10H18O2S4 | 298.5 | 298.018965 | 5 | 133 | 187 | 0 | 0 | 6 | 11 | 16 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-PROPENAMIDE, N-(1,1-DIMETHYLETHYL)- | 000107-58-4 | 7,877 | N-tert-butylprop-2-enamide | CC(C)(C)NC(=O)C=C | InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) | XFHJDMUEHUHAJW-UHFFFAOYSA-N | C7H13NO | 127.18 | 127.099714 | 1.1 | 29.1 | 121 | 0 | 1 | 1 | 2 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ETHANEDIOIC ACID, POTASSIUM SALT (2:1) | 000127-96-8 | 22,474 | potassium;2-hydroxy-2-oxoacetate;oxalic acid | C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.[K+] | InChI=1S/2C2H2O4.K/c2*3-1(4)2(5)6;/h2*(H,3,4)(H,5,6);/q;;+1/p-1 | GANDVAJEIJXBQJ-UHFFFAOYSA-M | C4H3KO8 | 218.16 | 217.946499 | null | 152 | 159 | 0 | 3 | 8 | 2 | 13 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-deoxy-1-(methylamino)-D-Glucitol trioxoantimonate(1-) | 000133-51-7 | 64,953 | hydroxy(dioxo)-lambda5-stibane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol | CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.O[Sb](=O)=O | InChI=1S/C7H17NO5.H2O.2O.Sb/c1-8-2-4(10)6(12)7(13)5(11)3-9;;;;/h4-13H,2-3H2,1H3;1H2;;;/q;;;;+1/p-1/t4-,5+,6+,7+;;;;/m0..../s1 | XOGYVDXPYVPAAQ-SESJOKTNSA-M | C7H18NO8Sb | 365.98 | 365.00705 | null | 168 | 180 | 0 | 7 | 9 | 6 | 17 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
GLYCINE, N-(CARBOXYMETHYL)-N-(2-HYDROXYETHYL)-, DISODIUM SALT | 000135-37-5 | 8,670 | disodium;2-[carboxylatomethyl(2-hydroxyethyl)amino]acetate | C(CO)N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+] | InChI=1S/C6H11NO5.2Na/c8-2-1-7(3-5(9)10)4-6(11)12;;/h8H,1-4H2,(H,9,10)(H,11,12);;/q;2*+1/p-2 | ZTVCAEHRNBOTLI-UHFFFAOYSA-L | C6H9NNa2O5 | 221.12 | 221.027611 | null | 104 | 142 | 0 | 1 | 6 | 4 | 14 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
HEXANEDIOIC ACID, BIS(2-BUTOXYETHYL) ESTER | 000141-18-4 | 8,837 | bis(2-butoxyethyl) hexanedioate | CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC | InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3 | IHTSDBYPAZEUOP-UHFFFAOYSA-N | C18H34O6 | 346.5 | 346.235539 | 2.8 | 71.1 | 276 | 0 | 0 | 6 | 19 | 24 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CARBAMOTHIOIC ACID, ETHYL-, O-(1-METHYLETHYL) ESTER | 000141-98-0 | 3,032,295 | O-propan-2-yl N-ethylcarbamothioate | CCNC(=S)OC(C)C | InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9) | KIACEOHPIRTHMI-UHFFFAOYSA-N | C6H13NOS | 147.24 | 147.071785 | 1.7 | 53.4 | 93 | 0 | 1 | 2 | 3 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 |
2,5,8,10-TETRAOXATRIDEC-12-ENOIC ACID, 9-OXO-, 2-PROPENYL ESTER | 000142-22-3 | 8,879 | 2-(2-prop-2-enoxycarbonyloxyethoxy)ethyl prop-2-enyl carbonate | C=CCOC(=O)OCCOCCOC(=O)OCC=C | InChI=1S/C12H18O7/c1-3-5-16-11(13)18-9-7-15-8-10-19-12(14)17-6-4-2/h3-4H,1-2,5-10H2 | JHQVCQDWGSXTFE-UHFFFAOYSA-N | C12H18O7 | 274.27 | 274.105253 | 2 | 80.3 | 260 | 0 | 0 | 7 | 14 | 19 | null | 160 °C (4 mm Hg) | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1,2-HYDRAZINEDICARBOTHIOAMIDE | 000142-46-1 | 2,724,564 | (carbamothioylamino)thiourea | C(=S)(N)NNC(=S)N | InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8) | KCOYHFNCTWXETP-UHFFFAOYSA-N | C2H6N4S2 | 150.23 | 150.003389 | -0.9 | 140 | 96 | 0 | 4 | 2 | 0 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CARBAMODITHIOIC ACID, DIETHYL- | 000147-84-2 | 8,987 | diethylcarbamodithioic acid | CCN(CC)C(=S)S | InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8) | LMBWSYZSUOEYSN-UHFFFAOYSA-N | C5H11NS2 | 149.3 | 149.033292 | 1.6 | 36.3 | 78 | 0 | 1 | 2 | 2 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
IRON, BIS(D-GLUCONATO-O1,O2)- | 000299-29-6 | 23,616,740 | iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) | C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Fe+2] | InChI=1S/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 | VRIVJOXICYMTAG-IYEMJOQQSA-L | C12H22FeO14 | 446.14 | 446.035891 | null | 283 | 165 | 0 | 10 | 14 | 8 | 27 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,1-PROPANEDIOL, 2,2,3,3,3-PENTAFLUORO- | 000422-63-9 | 67,913 | 2,2,3,3,3-pentafluoropropane-1,1-diol | C(C(C(F)(F)F)(F)F)(O)O | InChI=1S/C3H3F5O2/c4-2(5,1(9)10)3(6,7)8/h1,9-10H | BQAOCAJBGDDVSL-UHFFFAOYSA-N | C3H3F5O2 | 166.05 | 166.00532 | 0.8 | 40.5 | 117 | 0 | 2 | 7 | 1 | 10 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANE, 1-BROMO-1,1,2,2,3,3,3-HEPTAFLUORO- | 000422-85-5 | 67,916 | 1-bromo-1,1,2,2,3,3,3-heptafluoropropane | C(C(F)(F)F)(C(F)(F)Br)(F)F | InChI=1S/C3BrF7/c4-2(7,8)1(5,6)3(9,10)11 | LANNRYWUUQMNPF-UHFFFAOYSA-N | C3BrF7 | 248.92 | 247.90716 | 3.5 | 0 | 146 | 0 | 0 | 7 | 1 | 11 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
GLYCINE, N-(AMINOCARBONYL)- | 000462-60-2 | 10,020 | 2-(carbamoylamino)acetic acid | C(C(=O)O)NC(=O)N | InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8) | KZVRXPPUJQRGFN-UHFFFAOYSA-N | C3H6N2O3 | 118.09 | 118.037842 | -1.4 | 92.4 | 111 | 0 | 3 | 3 | 2 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
THIOCYANIC ACID | 000463-56-9 | 781 | thiocyanic acid | C(#N)S | InChI=1S/CHNS/c2-1-3/h3H | ZMZDMBWJUHKJPS-UHFFFAOYSA-N | CHNS | 59.09 | 58.98297 | 0.6 | 24.8 | 31 | 0 | 1 | 2 | 0 | 3 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BUTANAMIDE, N-(AMINOCARBONYL)-2-BROMO-3-METHYL- | 000496-67-3 | 2,447 | 2-bromo-N-carbamoyl-3-methylbutanamide | CC(C)C(C(=O)NC(=O)N)Br | InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11) | CMCCHHWTTBEZNM-UHFFFAOYSA-N | C6H11BrN2O2 | 223.07 | 222.00039 | 1.1 | 72.2 | 170 | 0 | 2 | 2 | 2 | 11 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
THIOPEROXYDICARBONIC ACID ([(HO)C(S)]2S2), DIETHYL ESTER | 000502-55-6 | 10,404 | O-ethyl (ethoxycarbothioyldisulfanyl)methanethioate | CCOC(=S)SSC(=S)OCC | InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3 | FVIGODVHAVLZOO-UHFFFAOYSA-N | C6H10O2S4 | 242.4 | 241.956364 | 3.2 | 133 | 142 | 0 | 0 | 6 | 7 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
SULFURIC ACID, MONOMETHYL ESTER, SODIUM SALT | 000512-42-5 | 2,735,086 | sodium methyl sulfate | COS(=O)(=O)[O-].[Na+] | InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1 | DZXBHDRHRFLQCJ-UHFFFAOYSA-M | CH3NaO4S | 134.09 | 133.964974 | null | 74.8 | 108 | 0 | 0 | 4 | 1 | 7 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ETHENE, TETRAIODO- | 000513-92-8 | 10,568 | 1,1,2,2-tetraiodoethene | C(=C(I)I)(I)I | InChI=1S/C2I4/c3-1(4)2(5)6 | ZGQURDGVBSSDNF-UHFFFAOYSA-N | C2I4 | 531.64 | 531.6179 | 4.1 | 0 | 55 | 0 | 0 | 0 | 0 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETIC ACID, TRICHLORO-, ETHYL ESTER | 000515-84-4 | 10,588 | ethyl 2,2,2-trichloroacetate | CCOC(=O)C(Cl)(Cl)Cl | InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | SJMLNDPIJZBEKY-UHFFFAOYSA-N | C4H5Cl3O2 | 191.44 | 189.935512 | 2.4 | 26.3 | 107 | 0 | 0 | 2 | 2 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
COPPER, BIS(D-GLUCONATO-O1,O2)- | 000527-09-3 | 10,692 | copper bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) | C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+2] | InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 | OCUCCJIRFHNWBP-IYEMJOQQSA-L | C12H22CuO14 | 453.84 | 453.030552 | null | 283 | 165 | 0 | 10 | 14 | 8 | 27 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 |
BUTANE, 1,2-DIBROMO- | 000533-98-2 | 10,792 | 1,2-dibromobutane | CCC(CBr)Br | InChI=1S/C4H8Br2/c1-2-4(6)3-5/h4H,2-3H2,1H3 | CZWSZZHGSNZRMW-UHFFFAOYSA-N | C4H8Br2 | 215.91 | 215.89723 | 2.7 | 0 | 28 | 0 | 0 | 0 | 2 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
SULFURIC ACID, MONOETHYL ESTER, SODIUM SALT | 000546-74-7 | 23,680,278 | sodium ethyl sulfate | CCOS(=O)(=O)[O-].[Na+] | InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1 | RRLOOYQHUHGIRJ-UHFFFAOYSA-M | C2H5NaO4S | 148.12 | 147.980624 | null | 74.8 | 121 | 0 | 0 | 4 | 2 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DIIMIDOTRICARBONIC DIAMIDE | 000556-99-0 | 68,400 | 1,3-dicarbamoylurea | C(=O)(N)NC(=O)NC(=O)N | InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10) | WNVQBUHCOYRLPA-UHFFFAOYSA-N | C3H6N4O3 | 146.11 | 146.04399 | -1.3 | 127 | 159 | 0 | 4 | 3 | 0 | 10 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
UREA, 2-PROPENYL- | 000557-11-9 | 11,181 | prop-2-enylurea | C=CCNC(=O)N | InChI=1S/C4H8N2O/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) | VPJDULFXCAQHRC-UHFFFAOYSA-N | C4H8N2O | 100.12 | 100.063663 | -0.4 | 55.1 | 79 | 0 | 2 | 1 | 2 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
THIOCYANIC ACID, ZINC SALT | 000557-42-6 | 68,405 | zinc dithiocyanate | C(#N)[S-].C(#N)[S-].[Zn+2] | InChI=1S/2CHNS.Zn/c2*2-1-3;/h2*3H;/q;;+2/p-2 | MLVWCBYTEFCFSG-UHFFFAOYSA-L | C2N2S2Zn | 181.5 | 179.879432 | null | 49.6 | 31 | 0 | 0 | 4 | 0 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ETHANEDIOIC ACID, CALCIUM SALT (1:1) | 000563-72-4 | 33,005 | calcium oxalate | C(=O)(C(=O)[O-])[O-].[Ca+2] | InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 | QXDMQSPYEZFLGF-UHFFFAOYSA-L | C2CaO4 | 128.1 | 127.942249 | null | 80.3 | 60 | 0 | 0 | 4 | 0 | 7 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
UREA, (AMINOIMINOMETHYL)-, SULFATE (2:1) | 000591-01-5 | 11,555 | bis(diaminomethylideneurea);sulfuric acid | C(=NC(=O)N)(N)N.C(=NC(=O)N)(N)N.OS(=O)(=O)O | InChI=1S/2C2H6N4O.H2O4S/c2*3-1(4)6-2(5)7;1-5(2,3)4/h2*(H6,3,4,5,6,7);(H2,1,2,3,4) | IATXFPUBPMZBPH-UHFFFAOYSA-N | C4H14N8O6S | 302.27 | 302.075701 | null | 298 | 184 | 0 | 8 | 6 | 0 | 19 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PROPANE, 1,2-DIBROMO-2-METHYL- | 000594-34-3 | 222,657 | 1,2-dibromo-2-methylpropane | CC(C)(CBr)Br | InChI=1S/C4H8Br2/c1-4(2,6)3-5/h3H2,1-2H3 | SDTXSEXYPROZSZ-UHFFFAOYSA-N | C4H8Br2 | 215.91 | 215.89723 | 2.4 | 0 | 40 | 0 | 0 | 0 | 1 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETAMIDE, 2,2,2-TRICHLORO- | 000594-65-0 | 61,144 | 2,2,2-trichloroacetamide | C(=O)(C(Cl)(Cl)Cl)N | InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7) | UPQQXPKAYZYUKO-UHFFFAOYSA-N | C2H2Cl3NO | 162.4 | 160.920197 | 1 | 43.1 | 85 | 0 | 1 | 1 | 0 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANEDIOIC ACID, DIBUTYL-, DIETHYL ESTER | 000596-75-8 | 69,000 | diethyl 2,2-dibutylpropanedioate | CCCCC(CCCC)(C(=O)OCC)C(=O)OCC | InChI=1S/C15H28O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5-12H2,1-4H3 | WHKKUUPZLWUOIW-UHFFFAOYSA-N | C15H28O4 | 272.38 | 272.198759 | 4.7 | 52.6 | 245 | 0 | 0 | 4 | 12 | 19 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-HEXANOL, 3-METHYL- | 000597-96-6 | 11,708 | 3-methylhexan-3-ol | CCCC(C)(CC)O | InChI=1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3 | KYWJZCSJMOILIZ-UHFFFAOYSA-N | C7H16O | 116.2 | 116.120115 | 1.9 | 20.2 | 61 | 0 | 1 | 1 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
GUANIDINE, METHYL-, SULFATE (2:1) | 000598-12-9 | 71,501 | bis(2-methylguanidine);sulfuric acid | CN=C(N)N.CN=C(N)N.OS(=O)(=O)O | InChI=1S/2C2H7N3.H2O4S/c2*1-5-2(3)4;1-5(2,3)4/h2*1H3,(H4,3,4,5);(H2,1,2,3,4) | WTYJBGQERCCGAD-UHFFFAOYSA-N | C4H16N6O4S | 244.28 | 244.095374 | null | 212 | 124 | 0 | 6 | 6 | 0 | 15 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
ETHENE, TRIBROMO- | 000598-16-3 | 11,712 | 1,1,2-tribromoethene | C(=C(Br)Br)Br | InChI=1S/C2HBr3/c3-1-2(4)5/h1H | OZVJKTHTULCNHB-UHFFFAOYSA-N | C2HBr3 | 264.74 | 263.76079 | 3.2 | 0 | 42 | 0 | 0 | 0 | 0 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
UREA, PROPYL- | 000627-06-5 | 12,303 | propylurea | CCCNC(=O)N | InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7) | ZQZJKHIIQFPZCS-UHFFFAOYSA-N | C4H10N2O | 102.14 | 102.079313 | 0.1 | 55.1 | 62 | 0 | 2 | 1 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Carbamic acid, propyl ester | 000627-12-3 | 12,306 | propyl carbamate | CCCOC(=O)N | InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6) | YNTOKMNHRPSGFU-UHFFFAOYSA-N | C4H9NO2 | 103.12 | 103.063329 | 0.4 | 52.3 | 62 | 0 | 1 | 2 | 3 | 7 | null | 196 °C | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,2-ETHANEDIOL, MONOFORMATE | 000628-35-3 | 69,404 | 2-hydroxyethyl formate | C(COC=O)O | InChI=1S/C3H6O3/c4-1-2-6-3-5/h3-4H,1-2H2 | UKQJDWBNQNAJHB-UHFFFAOYSA-N | C3H6O3 | 90.08 | 90.031694 | -0.6 | 46.5 | 35 | 0 | 1 | 3 | 3 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
THIOCYANIC ACID, 1,2-ETHANEDIYL ESTER | 000629-17-4 | 69,416 | 2-thiocyanatoethyl thiocyanate | C(CSC#N)SC#N | InChI=1S/C4H4N2S2/c5-3-7-1-2-8-4-6/h1-2H2 | LILPOSVDSDEBCD-UHFFFAOYSA-N | C4H4N2S2 | 144.2 | 143.981591 | 1.6 | 98.2 | 119 | 0 | 0 | 4 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DISULFIDE, DIPROPYL | 000629-19-6 | 12,377 | 1-(propyldisulfanyl)propane | CCCSSCCC | InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 | ALVPFGSHPUPROW-UHFFFAOYSA-N | C6H14S2 | 150.3 | 150.053693 | 2.7 | 50.6 | 31 | 0 | 0 | 2 | 5 | 8 | 151 °F | 193.00 to 195.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TRIDECANENITRILE | 000629-60-7 | 12,390 | tridecanenitrile | CCCCCCCCCCCCC#N | InChI=1S/C13H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-12H2,1H3 | WKJHMKQSIBMURP-UHFFFAOYSA-N | C13H25N | 195.34 | 195.1987 | 5.3 | 23.8 | 143 | 0 | 0 | 1 | 10 | 14 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ETHANETHIOAMIDE, N,N-DIMETHYL- | 000631-67-4 | 12,434 | N,N-dimethylethanethioamide | CC(=S)N(C)C | InChI=1S/C4H9NS/c1-4(6)5(2)3/h1-3H3 | LKNQXZAHNDFIQY-UHFFFAOYSA-N | C4H9NS | 103.19 | 103.045571 | 0.3 | 35.3 | 58 | 0 | 0 | 1 | 0 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Biguanide, 1,1-dimethyl- | 000657-24-9 | 4,091 | 3-(diaminomethylidene)-1,1-dimethylguanidine | CN(C)C(=N)N=C(N)N | InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) | XZWYZXLIPXDOLR-UHFFFAOYSA-N | C4H11N5 | 129.16 | 129.101445 | -1.3 | 91.5 | 132 | 0 | 3 | 1 | 2 | 9 | null | 224.1ºC at 760 mmHg | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ACETIC ACID, DICHLORO-, COMPD. WITH N-(1-METHYLETHYL)-2-PROPANAMINE(1:1) | 000660-27-5 | 12,617 | 2,2-dichloroacetic acid;N-propan-2-ylpropan-2-amine | CC(C)NC(C)C.C(C(=O)O)(Cl)Cl | InChI=1S/C6H15N.C2H2Cl2O2/c1-5(2)7-6(3)4;3-1(4)2(5)6/h5-7H,1-4H3;1H,(H,5,6) | ILKBHIBYKSHTKQ-UHFFFAOYSA-N | C8H17Cl2NO2 | 230.13 | 229.063634 | null | 49.3 | 94 | 0 | 2 | 3 | 3 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
BUTANAMIDE, 2,2,3,3,4,4,4-HEPTAFLUORO- | 000662-50-0 | 12,626 | 2,2,3,3,4,4,4-heptafluorobutanamide | C(=O)(C(C(C(F)(F)F)(F)F)(F)F)N | InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13) | FOBJABJCODOMEO-UHFFFAOYSA-N | C4H2F7NO | 213.05 | 213.002461 | 1.6 | 43.1 | 219 | 0 | 1 | 8 | 2 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
UREA, (1-METHYLPROPYL)- | 000689-11-2 | 12,715 | butan-2-ylurea | CCC(C)NC(=O)N | InChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8) | CBRSBDUOPJQVMP-UHFFFAOYSA-N | C5H12N2O | 116.16 | 116.094963 | 0.3 | 55.1 | 82 | 0 | 2 | 1 | 2 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
UREA, (1-METHYLETHYL)- | 000691-60-1 | 12,725 | propan-2-ylurea | CC(C)NC(=O)N | InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7) | LZMATGARSSLFMQ-UHFFFAOYSA-N | C4H10N2O | 102.14 | 102.079313 | -0.2 | 55.1 | 70 | 0 | 2 | 1 | 1 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
METHANETHIOAMIDE, N,N-DIMETHYL- | 000758-16-7 | 69,794 | N,N-dimethylmethanethioamide | CN(C)C=S | InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3 | SKECXRFZFFAANN-UHFFFAOYSA-N | C3H7NS | 89.16 | 89.02992 | 0.3 | 35.3 | 33 | 0 | 0 | 1 | 0 | 5 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANE, 2-BROMO-1,1,3-TRIMETHOXY- | 000759-97-7 | 94,187 | 2-bromo-1,1,3-trimethoxypropane | COCC(C(OC)OC)Br | InChI=1S/C6H13BrO3/c1-8-4-5(7)6(9-2)10-3/h5-6H,4H2,1-3H3 | GAFSXURUCDQGFB-UHFFFAOYSA-N | C6H13BrO3 | 213.07 | 212.00481 | 0.8 | 27.7 | 75 | 0 | 0 | 3 | 5 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,2-PROPANEDITHIOL | 000814-67-5 | 61,217 | propane-1,2-dithiol | CC(CS)S | InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3 | YGKHJWTVMIMEPQ-UHFFFAOYSA-N | C3H8S2 | 108.23 | 108.006743 | 1.2 | 2 | 20 | 0 | 2 | 2 | 1 | 5 | null | 152.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[R-(R*,R*)]-2,3-DIHYDROXYBUTANEDIOIC ACID, COPPER(2+) SALT (1:1) | 000815-82-7 | 13,155 | copper (2R,3R)-2,3-dihydroxybutanedioate | [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Cu+2] | InChI=1S/C4H6O6.Cu/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2/t1-,2-;/m1./s1 | RSJOBNMOMQFPKQ-ZVGUSBNCSA-L | C4H4CuO6 | 211.62 | 210.930385 | null | 121 | 123 | 0 | 2 | 6 | 1 | 11 | null | Trihydrate decomposes on heating (USCG, 1999) | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-OCTYN-3-OL | 000818-72-4 | 13,166 | oct-1-yn-3-ol | CCCCCC(C#C)O | InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3 | VUGRNZHKYVHZSN-UHFFFAOYSA-N | C8H14O | 126.2 | 126.104465 | 2 | 20.2 | 98 | 0 | 1 | 1 | 4 | 9 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,2,3-PROPANETRICARBOXYLIC ACID, 2-HYDROXY-, COPPER(2+) SALT (1:2) | 000866-82-0 | 14,454,876 | dicopper;2-oxidopropane-1,2,3-tricarboxylate | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-].[Cu+2].[Cu+2] | InChI=1S/C6H7O7.2Cu/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q-1;2*+2/p-3 | FWBOFUGDKHMVPI-UHFFFAOYSA-K | C6H4Cu2O7 | 315.18 | 313.854897 | null | 143 | 211 | 0 | 0 | 7 | 2 | 15 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
9-OCTADECEN-1-AMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT,(Z)- | 000871-37-4 | 101,885 | 2-[dimethyl(octadec-9-enyl)azaniumyl]acetate | CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC(=O)[O-] | InChI=1S/C22H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22(24)25/h11-12H,4-10,13-21H2,1-3H3 | AMRBZKOCOOPYNY-UHFFFAOYSA-N | C22H43NO2 | 353.6 | 353.32938 | 8.4 | 40.1 | 331 | 0 | 0 | 2 | 17 | 25 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PROPANENITRILE, 3-MERCAPTO- | 001001-58-7 | 70,477 | 3-sulfanylpropanenitrile | C(CS)C#N | InChI=1S/C3H5NS/c4-2-1-3-5/h5H,1,3H2 | FCTXEFOUDMXDPD-UHFFFAOYSA-N | C3H5NS | 87.15 | 87.01427 | 0.2 | 24.8 | 51 | 0 | 1 | 2 | 1 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANEDIOIC ACID, (ACETYLAMINO)-, DIETHYL ESTER | 001068-90-2 | 14,041 | diethyl 2-acetamidopropanedioate | CCOC(=O)C(C(=O)OCC)NC(=O)C | InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11) | ISOLMABRZPQKOV-UHFFFAOYSA-N | C9H15NO5 | 217.22 | 217.095023 | 0.3 | 81.7 | 233 | 0 | 1 | 5 | 7 | 15 | null | 185 °C @ 20 MM HG | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CARBAMTHIOIC ACID, BUTYLETHYL-, S-PROPYL ESTER | 001114-71-2 | 14,215 | S-propyl N-butyl-N-ethylcarbamothioate | CCCCN(CC)C(=O)SCCC | InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3 | SGEJQUSYQTVSIU-UHFFFAOYSA-N | C10H21NOS | 203.35 | 203.134386 | 3.8 | 45.6 | 139 | 0 | 0 | 2 | 7 | 13 | 124 °F (OPEN CUP) | 142 °C at 20 mm Hg | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-PROPENAMIDE, N-METHYL- | 001187-59-3 | 14,471 | N-methylprop-2-enamide | CNC(=O)C=C | InChI=1S/C4H7NO/c1-3-4(6)5-2/h3H,1H2,2H3,(H,5,6) | YPHQUSNPXDGUHL-UHFFFAOYSA-N | C4H7NO | 85.1 | 85.052764 | 0.1 | 29.1 | 67 | 0 | 1 | 1 | 1 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETIC ACID, (ACETYLTHIO)- | 001190-93-8 | 14,485 | 2-acetylsulfanylacetic acid | CC(=O)SCC(=O)O | InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7) | QSBWDKUBOZHGOU-UHFFFAOYSA-N | C4H6O3S | 134.16 | 134.003765 | 0.3 | 79.7 | 110 | 0 | 1 | 4 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
IRIDIUM OXIDE (IR2O3) | 001312-46-5 | 9,845,673 | bis(iridium(3+));tris(oxygen(2-)) | [O-2].[O-2].[O-2].[Ir+3].[Ir+3] | InChI=1S/2Ir.3O/q2*+3;3*-2 | LUXYLEKXHLMESQ-UHFFFAOYSA-N | Ir2O3 | 432.43 | 431.90826 | null | 3 | 0 | 0 | 0 | 3 | 0 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
SULFURIC ACID, COPPER SALT, BASIC | 001344-73-6 | 20,308,382 | copper(1+);hydrogen sulfate | OS(=O)(=O)[O-].[Cu+] | InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1 | WGPGAHKREIDQEE-UHFFFAOYSA-M | CuHO4S | 160.62 | 159.889152 | null | 85.8 | 76 | 0 | 1 | 4 | 0 | 6 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
ETHANESULFONAMIDE | 001520-70-3 | 73,702 | ethanesulfonamide | CCS(=O)(=O)N | InChI=1S/C2H7NO2S/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5) | ZCRZCMUDOWDGOB-UHFFFAOYSA-N | C2H7NO2S | 109.15 | 109.01975 | -0.7 | 68.5 | 108 | 0 | 1 | 3 | 1 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANEDIOIC ACID, SULFO-, 1,4-DIOCTYL ESTER, SODIUM SALT | 001639-66-3 | 517,065 | sodium 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate | CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+] | InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);/q;+1/p-1 | RCIJACVHOIKRAP-UHFFFAOYSA-M | C20H37NaO7S | 444.6 | 444.215769 | null | 118 | 517 | 0 | 0 | 7 | 20 | 29 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,3-BUTADIENE, 2,3-DICHLORO- | 001653-19-6 | 15,447 | 2,3-dichlorobuta-1,3-diene | C=C(C(=C)Cl)Cl | InChI=1S/C4H4Cl2/c1-3(5)4(2)6/h1-2H2 | LIFLRQVHKGGNSG-UHFFFAOYSA-N | C4H4Cl2 | 122.98 | 121.969006 | 2.7 | 0 | 71 | 0 | 0 | 0 | 1 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,3,6-HEXANETRICARBONITRILE | 001772-25-4 | 15,678 | hexane-1,3,6-tricarbonitrile | C(CC#N)CC(CCC#N)C#N | InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2 | LNLFLMCWDHZINJ-UHFFFAOYSA-N | C9H11N3 | 161.2 | 161.095297 | 0.4 | 71.4 | 253 | 0 | 0 | 3 | 5 | 12 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
METHANE, DIBROMOFLUORO (C H F BR2) | 001868-53-7 | 61,280 | dibromo(fluoro)methane | C(F)(Br)Br | InChI=1S/CHBr2F/c2-1(3)4/h1H | LTUTVFXOEGMHMP-UHFFFAOYSA-N | CHBr2F | 191.82 | 191.84085 | 2.4 | 0 | 13 | 0 | 0 | 1 | 0 | 4 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-HEXANOL, 3,3,4,4,5,5,6,6,6-NONAFLUORO- | 002043-47-2 | 74,883 | 3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol | C(CO)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2 | JCMNMOBHVPONLD-UHFFFAOYSA-N | C6H5F9O | 264.09 | 264.019668 | 3 | 20.2 | 243 | 0 | 1 | 10 | 4 | 16 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
4-PENTENAL | 002100-17-6 | 16,418 | pent-4-enal | C=CCCC=O | InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2 | QUMSUJWRUHPEEJ-UHFFFAOYSA-N | C5H8O | 84.12 | 84.057515 | 0.8 | 17.1 | 47 | 0 | 0 | 1 | 3 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PROPANAL, 3-HYDROXY- | 002134-29-4 | 75,049 | 3-hydroxypropanal | C(CO)C=O | InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 | AKXKFZDCRYJKTF-UHFFFAOYSA-N | C3H6O2 | 74.08 | 74.036779 | -1 | 37.3 | 26 | 0 | 1 | 2 | 2 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
UNDECANENITRILE | 002244-07-7 | 16,722 | undecanenitrile | CCCCCCCCCCC#N | InChI=1S/C11H21N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-10H2,1H3 | SZKKNEOUHLFYNA-UHFFFAOYSA-N | C11H21N | 167.29 | 167.1674 | 4.2 | 23.8 | 120 | 0 | 0 | 1 | 8 | 12 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BIS(1-METHYLEHTYL)CARBAMOTHIOIC ACID, S-(2,3,3-TRICHLORO-2-PROPENYL)ESTER | 002303-17-5 | 5,543 | S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate | CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl | InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 | MWBPRDONLNQCFV-UHFFFAOYSA-N | C10H16Cl3NOS | 304.7 | 303.001818 | 4.4 | 45.6 | 267 | 0 | 0 | 2 | 5 | 16 | 90 °C c.c. | BP: 117 °C at 0.3 mm Hg | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 |
GLYCINE, N,N-BIS(CARBOXYMETHYL)-, TRIPOTASSIUM SALT | 002399-85-1 | 16,977 | tripotassium;2-[bis(carboxylatomethyl)amino]acetate | C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+] | InChI=1S/C6H9NO6.3K/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3 | JEVFKQIDHQGBFB-UHFFFAOYSA-K | C6H6K3NO6 | 305.41 | 304.910631 | null | 124 | 171 | 0 | 0 | 7 | 3 | 16 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BUTANEDIOIC ACID, METHYLENE-, DIETHYL ESTER | 002409-52-1 | 75,481 | diethyl 2-methylidenebutanedioate | CCOC(=O)CC(=C)C(=O)OCC | InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h3-6H2,1-2H3 | ZEFVHSWKYCYFFL-UHFFFAOYSA-N | C9H14O4 | 186.2 | 186.089209 | 1.2 | 52.6 | 208 | 0 | 0 | 4 | 7 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
THIOUREA, TRIBUTYL- | 002422-88-0 | 3,032,425 | 1,1,3-tributylthiourea | CCCCNC(=S)N(CCCC)CCCC | InChI=1S/C13H28N2S/c1-4-7-10-14-13(16)15(11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H,14,16) | UDYXMTORTDACTG-UHFFFAOYSA-N | C13H28N2S | 244.44 | 244.19732 | 3.7 | 47.4 | 163 | 0 | 1 | 1 | 9 | 16 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DODINE [DODECYLGUANADINE MONOACETATE] | 002439-10-3 | 17,110 | acetic acid;2-dodecylguanidine | CCCCCCCCCCCCN=C(N)N.CC(=O)O | InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4) | YIKWKLYQRFRGPM-UHFFFAOYSA-N | C15H33N3O2 | 287.44 | 287.257277 | null | 102 | 194 | 0 | 3 | 3 | 11 | 20 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-OCTEN-3-OL, ACETATE | 002442-10-6 | 17,121 | oct-1-en-3-yl acetate | CCCCCC(C=C)OC(=O)C | InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3 | DOJDQRFOTHOBEK-UHFFFAOYSA-N | C10H18O2 | 170.25 | 170.13068 | 3.1 | 26.3 | 141 | 0 | 0 | 2 | 7 | 12 | null | 189.00 to 190.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
2-PROPENOIC ACID, NONYL ESTER | 002664-55-3 | 75,873 | nonyl prop-2-enoate | CCCCCCCCCOC(=O)C=C | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-14-12(13)4-2/h4H,2-3,5-11H2,1H3 | MDYPDLBFDATSCF-UHFFFAOYSA-N | C12H22O2 | 198.3 | 198.16198 | 4.5 | 26.3 | 152 | 0 | 0 | 2 | 10 | 14 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
METHANESULFONIC ACID, TRIFLUORO-, BARIUM SALT | 002794-60-7 | 76,040 | barium(2+);bis(trifluoromethanesulfonate) | C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ba+2] | InChI=1S/2CHF3O3S.Ba/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2 | DXJURUJRANOYMX-UHFFFAOYSA-L | C2BaF6O6S2 | 435.5 | 435.809296 | null | 131 | 145 | 0 | 0 | 12 | 0 | 17 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
THIOPEROXYDICARBONIC DIAMIDE ([(H2N)C(S)]2S2), TETRAKIS(2-METHYLPROPYL)- | 003064-73-1 | 76,470 | bis(2-methylpropyl)carbamothioylsulfanyl N,N-bis(2-methylpropyl)carbamodithioate | CC(C)CN(CC(C)C)C(=S)SSC(=S)N(CC(C)C)CC(C)C | InChI=1S/C18H36N2S4/c1-13(2)9-19(10-14(3)4)17(21)23-24-18(22)20(11-15(5)6)12-16(7)8/h13-16H,9-12H2,1-8H3 | QOTYLQBPNZRMNL-UHFFFAOYSA-N | C18H36N2S4 | 408.8 | 408.176134 | 7.7 | 121 | 325 | 0 | 0 | 4 | 11 | 24 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-DODECANAMINIUM, N-DODECYL-N,N-DIMETHYL-, CHLORIDE | 003401-74-9 | 18,843 | didodecyl(dimethyl)azanium chloride | CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-] | InChI=1S/C26H56N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1 | WLCFKPHMRNPAFZ-UHFFFAOYSA-M | C26H56ClN | 418.2 | 417.410129 | null | 0 | 245 | 0 | 0 | 1 | 22 | 28 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
GERMANE, TETRAPENTYL- | 003634-47-7 | 77,187 | tetrapentylgermane | CCCCC[Ge](CCCCC)(CCCCC)CCCCC | InChI=1S/C20H44Ge/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3 | PVVOYYQNPQNKGU-UHFFFAOYSA-N | C20H44Ge | 357.2 | 358.265479 | null | 0 | 155 | 0 | 0 | 0 | 16 | 21 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
(1-HYDROXYETHYLIDENE)BISPHOSPHONIC ACID TETRASODIUM SALT | 003794-83-0 | 19,629 | tetrasodium;1,1-diphosphonatoethanol | CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] | InChI=1S/C2H8O7P2.4Na/c1-2(3,10(4,5)6)11(7,8)9;;;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;;;/q;4*+1/p-4 | KWXLCDNSEHTOCB-UHFFFAOYSA-J | C2H4Na4O7P2 | 293.96 | 293.902304 | null | 147 | 188 | 0 | 1 | 7 | 0 | 15 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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