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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Valeric acid, 2,2,3,3,4,4,5,5-octafluoro- | 376-72-7 | 120,227 | 2,2,3,3,4,4,5,5-octafluoropentanoic acid | C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F | InChI=1S/C5H2F8O2/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H,14,15) | VGFKXVSMDOKOJZ-UHFFFAOYSA-N | C5H2F8O2 | 246.05 | 245.992705 | 2.7 | 37.3 | 260 | 0 | 1 | 10 | 4 | 15 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acrylonitrile, 2-(trifluoromethyl)- | 381-84-0 | 9,789 | 2-(trifluoromethyl)prop-2-enenitrile | C=C(C#N)C(F)(F)F | InChI=1S/C4H2F3N/c1-3(2-8)4(5,6)7/h1H2 | XHOYJCHWYPGFNS-UHFFFAOYSA-N | C4H2F3N | 121.06 | 121.013934 | 1.5 | 23.8 | 146 | 0 | 0 | 4 | 0 | 8 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propionic acid, 2,3,3,3-tetrafluoro-, methyl ester | 382-93-4 | 67,840 | methyl 2,3,3,3-tetrafluoropropanoate | COC(=O)C(C(F)(F)F)F | InChI=1S/C4H4F4O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3 | YPGCUXBNTDXTKF-UHFFFAOYSA-N | C4H4F4O2 | 160.07 | 160.014742 | 1.6 | 26.3 | 130 | 0 | 0 | 6 | 2 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Butyronitrile, 4-fluoro- | 407-83-0 | 9,848 | 4-fluorobutanenitrile | C(CC#N)CF | InChI=1S/C4H6FN/c5-3-1-2-4-6/h1-3H2 | FJJJJRAPZCRYGA-UHFFFAOYSA-N | C4H6FN | 87.1 | 87.048427 | 0.6 | 23.8 | 61 | 0 | 0 | 2 | 2 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Pentane, 1-bromo-5-fluoro- | 407-97-6 | 120,236 | 1-bromo-5-fluoropentane | C(CCF)CCBr | InChI=1S/C5H10BrF/c6-4-2-1-3-5-7/h1-5H2 | GMYIZICPHREVDH-UHFFFAOYSA-N | C5H10BrF | 169.04 | 167.99499 | 2.4 | 0 | 31 | 0 | 0 | 1 | 4 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propane, 3-bromo-1,1,1,2,2-pentafluoro- | 422-01-5 | 67,904 | 3-bromo-1,1,1,2,2-pentafluoropropane | C(C(C(F)(F)F)(F)F)Br | InChI=1S/C3H2BrF5/c4-1-2(5,6)3(7,8)9/h1H2 | HKAWJXVJGNTQMW-UHFFFAOYSA-N | C3H2BrF5 | 212.94 | 211.926 | 2.8 | 0 | 94 | 0 | 0 | 5 | 1 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acetic acid, difluoronitro-, methyl ester | 428-13-7 | 9,881 | methyl 2,2-difluoro-2-nitroacetate | COC(=O)C([N+](=O)[O-])(F)F | InChI=1S/C3H3F2NO4/c1-10-2(7)3(4,5)6(8)9/h1H3 | WTHNVDSODCAINI-UHFFFAOYSA-N | C3H3F2NO4 | 155.06 | 155.003014 | 0.9 | 72.1 | 162 | 0 | 0 | 6 | 2 | 10 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propane, 2,3-dibromo-1,1,1-trifluoro- | 431-21-0 | 2,736,806 | 2,3-dibromo-1,1,1-trifluoropropane | C(C(C(F)(F)F)Br)Br | InChI=1S/C3H3Br2F3/c4-1-2(5)3(6,7)8/h2H,1H2 | XFOCTDPLVDZSGA-UHFFFAOYSA-N | C3H3Br2F3 | 255.86 | 255.85331 | 2.9 | 0 | 69 | 0 | 0 | 3 | 1 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-Propene, 1,1,2-trichloro-3,3,3-trifluoro- | 431-52-7 | 67,938 | 1,1,2-trichloro-3,3,3-trifluoroprop-1-ene | C(=C(Cl)Cl)(C(F)(F)F)Cl | InChI=1S/C3Cl3F3/c4-1(2(5)6)3(7,8)9 | QSSVZVNYQIGOJR-UHFFFAOYSA-N | C3Cl3F3 | 199.38 | 197.901768 | 3.5 | 0 | 132 | 0 | 0 | 3 | 0 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Butyric acid, 2-fluoro- | 433-44-3 | 9,898 | 2-fluorobutanoic acid | CCC(C(=O)O)F | InChI=1S/C4H7FO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7) | GCSPSGQVZXMPKU-UHFFFAOYSA-N | C4H7FO2 | 106.1 | 106.043008 | 1.1 | 37.3 | 72 | 0 | 1 | 3 | 2 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,3-Propanediol, 2-fluoro- | 453-09-8 | 67,986 | 2-fluoropropane-1,3-diol | C(C(CO)F)O | InChI=1S/C3H7FO2/c4-3(1-5)2-6/h3,5-6H,1-2H2 | NWIQTMVDEWDMAM-UHFFFAOYSA-N | C3H7FO2 | 94.08 | 94.043008 | -0.7 | 40.5 | 28 | 0 | 2 | 3 | 2 | 6 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-Propanone, 1,3-difluoro- | 453-14-5 | 228,397 | 1,3-difluoropropan-2-one | C(C(=O)CF)F | InChI=1S/C3H4F2O/c4-1-3(6)2-5/h1-2H2 | HKIPCXRNASWFRU-UHFFFAOYSA-N | C3H4F2O | 94.06 | 94.023021 | 0.7 | 17.1 | 46 | 0 | 0 | 3 | 2 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,2-Propanediol, 3-fluoro- | 453-16-7 | 1,657 | 3-fluoropropane-1,2-diol | C(C(CF)O)O | InChI=1S/C3H7FO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 | PQDNJBQKAXAXBQ-UHFFFAOYSA-N | C3H7FO2 | 94.08 | 94.043008 | -0.7 | 40.5 | 32 | 0 | 2 | 3 | 2 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propylamine, 3,3,3-trifluoro- | 460-39-9 | 10,001 | 3,3,3-trifluoropropan-1-amine | C(CN)C(F)(F)F | InChI=1S/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2 | NGZVNONVXYLYQW-UHFFFAOYSA-N | C3H6F3N | 113.08 | 113.045234 | 0.8 | 26 | 48 | 0 | 1 | 4 | 1 | 7 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethanesulfonyl fluoride, 2-fluoro- | 460-46-8 | 68,029 | 2-fluoroethanesulfonyl fluoride | C(CS(=O)(=O)F)F | InChI=1S/C2H4F2O2S/c3-1-2-7(4,5)6/h1-2H2 | ZKZVVDJBUKDJON-UHFFFAOYSA-N | C2H4F2O2S | 130.12 | 129.990007 | 0.5 | 42.5 | 121 | 0 | 0 | 4 | 2 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Butanol, 4,4,4-trifluoro- | 461-18-7 | 136,307 | 4,4,4-trifluorobutan-1-ol | C(CC(F)(F)F)CO | InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2 | VKRFUGHXKNNIJO-UHFFFAOYSA-N | C4H7F3O | 128.09 | 128.044899 | 0.9 | 20.2 | 58 | 0 | 1 | 4 | 2 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ether, ethyl 2,2,2-trifluoroethyl | 461-24-5 | 10,003 | 2-ethoxy-1,1,1-trifluoroethane | CCOCC(F)(F)F | InChI=1S/C4H7F3O/c1-2-8-3-4(5,6)7/h2-3H2,1H3 | ZKNHDJMXIUOHLX-UHFFFAOYSA-N | C4H7F3O | 128.09 | 128.044899 | 1.6 | 9.2 | 58 | 0 | 0 | 4 | 2 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propanesulfonyl chloride, 3-fluoro- | 461-28-9 | 21,114,841 | 3-fluoropropane-1-sulfonyl chloride | C(CF)CS(=O)(=O)Cl | InChI=1S/C3H6ClFO2S/c4-8(6,7)3-1-2-5/h1-3H2 | NSEKXHORSXVZKN-UHFFFAOYSA-N | C3H6ClFO2S | 160.6 | 159.976107 | 1.1 | 42.5 | 136 | 0 | 0 | 3 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Methanesulfonic acid, 2-fluoroethyl ester | 461-31-4 | 68,034 | 2-fluoroethyl methanesulfonate | CS(=O)(=O)OCCF | InChI=1S/C3H7FO3S/c1-8(5,6)7-3-2-4/h2-3H2,1H3 | DLFIXPTUMHDGCB-UHFFFAOYSA-N | C3H7FO3S | 142.15 | 142.009993 | 0 | 51.8 | 133 | 0 | 0 | 4 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Formic acid, chloro-, 2-fluoroethyl ester | 462-27-1 | 10,017 | 2-fluoroethyl carbonochloridate | C(CF)OC(=O)Cl | InChI=1S/C3H4ClFO2/c4-3(6)7-2-1-5/h1-2H2 | FOHSVPIFZASOED-UHFFFAOYSA-N | C3H4ClFO2 | 126.51 | 125.988385 | 1.5 | 26.3 | 66 | 0 | 0 | 3 | 3 | 7 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Propylamine, 3-fluoro- | 462-41-9 | 10,019 | 3-fluoropropan-1-amine | C(CN)CF | InChI=1S/C3H8FN/c4-2-1-3-5/h1-3,5H2 | YTHVGJSPULXGNY-UHFFFAOYSA-N | C3H8FN | 77.1 | 77.064077 | 0 | 26 | 16 | 0 | 1 | 2 | 2 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-Propanethiol, 3-amino- | 462-47-5 | 97,436 | 3-aminopropane-1-thiol | C(CN)CS | InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2 | IYGAMTQMILRCCI-UHFFFAOYSA-N | C3H9NS | 91.18 | 91.04557 | -0.1 | 27 | 16 | 0 | 2 | 2 | 2 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Butane, 1-bromo-4-fluoro- | 462-72-6 | 10,022 | 1-bromo-4-fluorobutane | C(CCBr)CF | InChI=1S/C4H8BrF/c5-3-1-2-4-6/h1-4H2 | WMCUHRDQSHQNRW-UHFFFAOYSA-N | C4H8BrF | 155.01 | 153.97934 | 2 | 0 | 23 | 0 | 0 | 1 | 3 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethane, 1-chloromethoxy-2-fluoro- | 462-75-9 | 22,762,170 | 1-(chloromethoxy)-2-fluoroethane | C(CF)OCCl | InChI=1S/C3H6ClFO/c4-3-6-2-1-5/h1-3H2 | BBSUPBKSOHRTES-UHFFFAOYSA-N | C3H6ClFO | 112.53 | 112.009121 | 1.1 | 9.2 | 26 | 0 | 0 | 2 | 3 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Hexylamine, 6-fluoro- | 463-03-6 | 10,025 | 6-fluorohexan-1-amine | C(CCCF)CCN | InChI=1S/C6H14FN/c7-5-3-1-2-4-6-8/h1-6,8H2 | AUEOTIKUFDLLHS-UHFFFAOYSA-N | C6H14FN | 119.18 | 119.111028 | 1.1 | 26 | 39 | 0 | 1 | 2 | 5 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Octane, 1-fluoro- | 463-11-6 | 10,027 | 1-fluorooctane | CCCCCCCCF | InChI=1S/C8H17F/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 | DHIVLKMGKIZOHF-UHFFFAOYSA-N | C8H17F | 132.22 | 132.131429 | 4.5 | 0 | 43 | 0 | 0 | 1 | 6 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Butyramide, 2,4-dihydroxy-N-(2-((2-mercaptoethyl)carbamoyl)ethyl)-3,3-dimethyl- | 496-65-1 | 439,322 | (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide | CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O | InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 | ZNXZGRMVNNHPCA-VIFPVBQESA-N | C11H22N2O4S | 278.37 | 278.130028 | -1 | 99.7 | 284 | 0 | 5 | 5 | 8 | 18 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,3-Propanediol, 2-chloro- | 497-04-1 | 10,337 | 2-chloropropane-1,3-diol | C(C(CO)Cl)O | InChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2 | DYPJJAAKPQKWTM-UHFFFAOYSA-N | C3H7ClO2 | 110.54 | 110.013457 | -1 | 40.5 | 28 | 0 | 2 | 2 | 2 | 6 | null | 295 °F at 18 mmHg (NTP, 1992) | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Butane, 1-isothiocyanato-4-(methylsulfonyl)- | 504-84-7 | 3,080,557 | 1-isothiocyanato-4-methylsulfonylbutane | CS(=O)(=O)CCCCN=C=S | InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3 | WNCZPWWLBZOFJL-UHFFFAOYSA-N | C6H11NO2S2 | 193.3 | 193.023121 | 1.7 | 87 | 234 | 0 | 0 | 4 | 5 | 11 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 |
Propionic acid, 3-nitro- | 504-88-1 | 1,678 | 3-nitropropanoic acid | C(C[N+](=O)[O-])C(=O)O | InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) | WBLZUCOIBUDNBV-UHFFFAOYSA-N | C3H5NO4 | 119.08 | 119.021858 | -0.5 | 83.1 | 104 | 0 | 1 | 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 |
Ethylenediamine, N,N'-dinitro- | 505-71-5 | 10,462 | N-(2-nitramidoethyl)nitramide | C(CN[N+](=O)[O-])N[N+](=O)[O-] | InChI=1S/C2H6N4O4/c7-5(8)3-1-2-4-6(9)10/h3-4H,1-2H2 | QCOXCILKVHKOGO-UHFFFAOYSA-N | C2H6N4O4 | 150.09 | 150.038905 | 0.8 | 116 | 108 | 0 | 2 | 6 | 3 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Acetaldehyde, tribromo-, hydrate | 507-42-6 | 68,181 | 2,2,2-tribromoethane-1,1-diol | C(C(Br)(Br)Br)(O)O | InChI=1S/C2H3Br3O2/c3-2(4,5)1(6)7/h1,6-7H | NJHVMXFNIZTTBV-UHFFFAOYSA-N | C2H3Br3O2 | 298.76 | 297.76627 | 1.4 | 40.5 | 56 | 0 | 2 | 2 | 0 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethane, 1-ethoxy-1,1,2,2-tetrafluoro- | 512-51-6 | 120,272 | 1-ethoxy-1,1,2,2-tetrafluoroethane | CCOC(C(F)F)(F)F | InChI=1S/C4H6F4O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3 | HBRLMDFVVMYNFH-UHFFFAOYSA-N | C4H6F4O | 146.08 | 146.035478 | 2.1 | 9.2 | 82 | 0 | 0 | 5 | 3 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acetic acid, aminooxo-, hydrazide | 515-96-8 | 68,200 | 2-hydrazinyl-2-oxoacetamide | C(=O)(C(=O)NN)N | InChI=1S/C2H5N3O2/c3-1(6)2(7)5-4/h4H2,(H2,3,6)(H,5,7) | MOKRDWKSHLLYKM-UHFFFAOYSA-N | C2H5N3O2 | 103.08 | 103.038176 | -1.3 | 98.2 | 99 | 0 | 3 | 3 | 0 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Butyric acid, 2-amino-4-(ethylthio)-, D- | 535-32-0 | 92,124 | (2R)-2-amino-4-ethylsulfanylbutanoic acid | CCSCC[C@H](C(=O)O)N | InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 | GGLZPLKKBSSKCX-RXMQYKEDSA-N | C6H13NO2S | 163.24 | 163.0667 | -1.5 | 88.6 | 108 | 0 | 2 | 4 | 5 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
9,12-Octadecadienoic acid, (9Z,12Z)-, 1,2,3-propanetriyl ester | 537-40-6 | 5,322,095 | 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- | HBOQXIRUPVQLKX-BBWANDEASA-N | C57H98O6 | 879.4 | 878.736341 | 20.3 | 78.9 | 1,130 | 0 | 0 | 6 | 50 | 63 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-Propene-1-sulfinic acid, thio-, S-allyl ester | 539-86-6 | 65,036 | 3-prop-2-enylsulfinylsulfanylprop-1-ene | C=CCSS(=O)CC=C | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 | JDLKFOPOAOFWQN-UHFFFAOYSA-N | C6H10OS2 | 162.3 | 162.017307 | 1.3 | 61.6 | 120 | 0 | 0 | 3 | 5 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, D- | 541-14-0 | 2,724,480 | (3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate | C[N+](C)(C)C[C@H](CC(=O)[O-])O | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 | PHIQHXFUZVPYII-LURJTMIESA-N | C7H15NO3 | 161.2 | 161.105193 | -0.2 | 60.4 | 134 | 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 |
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, L- | 541-15-1 | 10,917 | (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate | C[N+](C)(C)C[C@@H](CC(=O)[O-])O | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 | PHIQHXFUZVPYII-ZCFIWIBFSA-N | C7H15NO3 | 161.2 | 161.105193 | -0.2 | 60.4 | 134 | 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 | 0 |
Ammonium, pentamethylenebis(trimethyl-, dibromide | 541-20-8 | 10,919 | trimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide | C[N+](C)(C)CCCCC[N+](C)(C)C.[Br-].[Br-] | InChI=1S/C11H28N2.2BrH/c1-12(2,3)10-8-7-9-11-13(4,5)6;;/h7-11H2,1-6H3;2*1H/q+2;;/p-2 | GJVFBWCTGUSGDD-UHFFFAOYSA-L | C11H28Br2N2 | 348.16 | 348.05987 | 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 |
Isopentylamine, hydrochloride | 541-23-1 | 10,922 | 3-methylbutan-1-amine;hydrochloride | CC(C)CCN.Cl | InChI=1S/C5H13N.ClH/c1-5(2)3-4-6;/h5H,3-4,6H2,1-2H3;1H | HOMVDRDAAUYWKL-UHFFFAOYSA-N | C5H14ClN | 123.62 | 123.081477 | null | 26 | 25 | 0 | 2 | 1 | 2 | 7 | 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-(2-propen-1-ylsulfinyl)- | 556-27-4 | 9,576,089 | (2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid | C=CC[S@](=O)C[C@@H](C(=O)O)N | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 | XUHLIQGRKRUKPH-DYEAUMGKSA-N | C6H11NO3S | 177.22 | 177.045964 | -3.5 | 99.6 | 181 | 0 | 2 | 5 | 5 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ether, methyl propyl | 557-17-5 | 11,182 | 1-methoxypropane | CCCOC | InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 | VNKYTQGIUYNRMY-UHFFFAOYSA-N | C4H10O | 74.12 | 74.073165 | 1.2 | 9.2 | 13 | 0 | 0 | 1 | 2 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-Pentanone, 2-methyl- | 565-69-5 | 11,265 | 2-methylpentan-3-one | CCC(=O)C(C)C | InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3 | HYTRYEXINDDXJK-UHFFFAOYSA-N | C6H12O | 100.16 | 100.088815 | 1.5 | 17.1 | 64 | 0 | 0 | 1 | 2 | 7 | null | 113.5 °C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Lead(II)cyanide | 592-05-2 | 61,139 | dicyanolead | C(#N)[Pb]C#N | InChI=1S/2CN.Pb/c2*1-2; | UMTFPTCPRUEQHM-UHFFFAOYSA-N | C2N2Pb | 259 | 259.9828 | null | 47.6 | 85 | 0 | 0 | 2 | 0 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
Sulfide, diisobutyl-, hydrate | 592-65-4 | 11,608 | 2-methyl-1-(2-methylpropylsulfanyl)propane | CC(C)CSCC(C)C | InChI=1S/C8H18S/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3 | CMWSRWTXVQLHNX-UHFFFAOYSA-N | C8H18S | 146.3 | 146.112922 | 3.5 | 25.3 | 49 | 0 | 0 | 1 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Pentylamine, 5-fluoro- | 592-79-0 | 68,966 | 5-fluoropentan-1-amine | C(CCN)CCF | InChI=1S/C5H12FN/c6-4-2-1-3-5-7/h1-5,7H2 | KOLZZKRWBHRCBJ-UHFFFAOYSA-N | C5H12FN | 105.15 | 105.095378 | 0.7 | 26 | 31 | 0 | 1 | 2 | 4 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-Pentanol, 5-fluoro- | 592-80-3 | 120,291 | 5-fluoropentan-1-ol | C(CCO)CCF | InChI=1S/C5H11FO/c6-4-2-1-3-5-7/h7H,1-5H2 | FQBZGBYYKHMJFU-UHFFFAOYSA-N | C5H11FO | 106.14 | 106.079393 | 1 | 20.2 | 31 | 0 | 1 | 2 | 4 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Allyl sulfide | 592-88-1 | 11,617 | 3-prop-2-enylsulfanylprop-1-ene | C=CCSCC=C | InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 | UBJVUCKUDDKUJF-UHFFFAOYSA-N | C6H10S | 114.21 | 114.050322 | 2.2 | 25.3 | 49 | 0 | 0 | 1 | 4 | 7 | 46.11 °C | 139 °C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl ester | 592-95-0 | 6,433,206 | (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene | CS(=O)/C=C/CCN=C=S | InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ | QKGJFQMGPDVOQE-HWKANZROSA-N | C6H9NOS2 | 175.3 | 175.012556 | 1.5 | 80.7 | 182 | 0 | 0 | 4 | 4 | 10 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Hydrazine, 1,1-dimethyl-, hydrochloride | 593-82-8 | 73,951 | 1,1-dimethylhydrazine;hydrochloride | CN(C)N.Cl | InChI=1S/C2H8N2.ClH/c1-4(2)3;/h3H2,1-2H3;1H | VFQADAFGYKTPSH-UHFFFAOYSA-N | C2H9ClN2 | 96.56 | 96.045426 | null | 29.3 | 11 | 0 | 2 | 2 | 0 | 5 | null | null | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 |
Arsine, trimethyl- | 593-88-4 | 68,978 | trimethylarsane | C[As](C)C | InChI=1S/C3H9As/c1-4(2)3/h1-3H3 | HTDIUWINAKAPER-UHFFFAOYSA-N | C3H9As | 120.03 | 119.99202 | null | 0 | 8 | 0 | 0 | 0 | 0 | 4 | null | null | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Bismuth, trimethyl- | 593-91-9 | 11,651 | trimethylbismuthane | C[Bi](C)C | InChI=1S/3CH3.Bi/h3*1H3; | AYDYYQHYLJDCDQ-UHFFFAOYSA-N | C3H9Bi | 254.08 | 254.05082 | null | 0 | 8 | 0 | 0 | 0 | 0 | 4 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Stibine, trimethyl- | 594-10-5 | 11,656 | trimethylstibane | C[Sb](C)C | InChI=1S/3CH3.Sb/h3*1H3; | PORFVJURJXKREL-UHFFFAOYSA-N | C3H9Sb | 166.86 | 165.97424 | null | 0 | 8 | 0 | 0 | 0 | 0 | 4 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Propane, 2-chloro-2-nitro- | 594-71-8 | 11,673 | 2-chloro-2-nitropropane | CC(C)([N+](=O)[O-])Cl | InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3 | JQYFSFNSNVRUPY-UHFFFAOYSA-N | C3H6ClNO2 | 123.54 | 123.008706 | 1.3 | 45.8 | 85 | 0 | 0 | 2 | 0 | 7 | 135 °F (NTP, 1992) | 273 °F at 760 mmHg (Decomposes) (NTP, 1992) | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Tartronic acid, methyl- | 595-48-2 | 136,386 | 2-hydroxy-2-methylpropanedioic acid | CC(C(=O)O)(C(=O)O)O | InChI=1S/C4H6O5/c1-4(9,2(5)6)3(7)8/h9H,1H3,(H,5,6)(H,7,8) | LNRVTEQEGXVMEF-UHFFFAOYSA-N | C4H6O5 | 134.09 | 134.021523 | -1 | 94.8 | 135 | 0 | 3 | 5 | 2 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Sulfone, diisopropyl | 595-50-6 | 96,232 | 2-propan-2-ylsulfonylpropane | CC(C)S(=O)(=O)C(C)C | InChI=1S/C6H14O2S/c1-5(2)9(7,8)6(3)4/h5-6H,1-4H3 | ZDULHUHNYHJYKA-UHFFFAOYSA-N | C6H14O2S | 150.24 | 150.071451 | 1.2 | 42.5 | 146 | 0 | 0 | 2 | 2 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
Phosphoramidic acid, dimethyl-, dimethyl ester | 597-07-9 | 69,003 | N-dimethoxyphosphoryl-N-methylmethanamine | CN(C)P(=O)(OC)OC | InChI=1S/C4H12NO3P/c1-5(2)9(6,7-3)8-4/h1-4H3 | NEVPGZLSKXATIM-UHFFFAOYSA-N | C4H12NO3P | 153.12 | 153.05548 | -0.3 | 38.8 | 117 | 0 | 0 | 4 | 3 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-Methyl-1-butyne | 598-23-2 | 69,019 | 3-methylbut-1-yne | CC(C)C#C | InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3 | USCSRAJGJYMJFZ-UHFFFAOYSA-N | C5H8 | 68.12 | 68.0626 | 1.7 | 0 | 51 | 0 | 0 | 0 | 0 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ether, isopropyl methyl | 598-53-8 | 11,721 | 2-methoxypropane | CC(C)OC | InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 | RMGHERXMTMUMMV-UHFFFAOYSA-N | C4H10O | 74.12 | 74.073165 | 0.9 | 9.2 | 17 | 0 | 0 | 1 | 1 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Methane, dibromonitro- | 598-91-4 | 69,026 | dibromo(nitro)methane | C([N+](=O)[O-])(Br)Br | InChI=1S/CHBr2NO2/c2-1(3)4(5)6/h1H | GQEVYCCMYUNRHJ-UHFFFAOYSA-N | CHBr2NO2 | 218.83 | 218.83535 | 1.8 | 45.8 | 57 | 0 | 0 | 2 | 0 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
Acetic acid, 2,2,2-tribromoethyl ester | 599-99-5 | 521,909 | ethyl 2,2,2-tribromoacetate | CCOC(=O)C(Br)(Br)Br | InChI=1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | ZZUKBDJWZXVOQG-UHFFFAOYSA-N | C4H5Br3O2 | 324.79 | 323.78192 | 2.8 | 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 | 0 | 0 | 0 | 0 |
Butane, 2-nitro- | 600-24-8 | 11,749 | 2-nitrobutane | CCC(C)[N+](=O)[O-] | InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3 | SUGZATOHBPXTDV-UHFFFAOYSA-N | C4H9NO2 | 103.12 | 103.063329 | 1.2 | 45.8 | 66 | 0 | 0 | 2 | 1 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ethane, 1,1-dinitro- | 600-40-8 | 61,150 | 1,1-dinitroethane | CC([N+](=O)[O-])[N+](=O)[O-] | InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3 | LKKHEZBRRGJBGH-UHFFFAOYSA-N | C2H4N2O4 | 120.06 | 120.017107 | 0.5 | 91.6 | 96 | 0 | 0 | 4 | 0 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Glycerol triheptanoate | 620-67-7 | 69,286 | 2,3-di(heptanoyloxy)propyl heptanoate | CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC | InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3 | PJHKBYALYHRYSK-UHFFFAOYSA-N | C24H44O6 | 428.6 | 428.313789 | 7.3 | 78.9 | 421 | 0 | 0 | 6 | 23 | 30 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-Propanol, 1,3-dimethoxy- | 623-69-8 | 12,190 | 1,3-dimethoxypropan-2-ol | COCC(COC)O | InChI=1S/C5H12O3/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3 | ZESKRVSPQJVIMH-UHFFFAOYSA-N | C5H12O3 | 120.15 | 120.078644 | -0.7 | 38.7 | 40 | 0 | 1 | 3 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
Glycerol, 1-nitrate | 624-43-1 | 12,211 | 2,3-dihydroxypropyl nitrate | C(C(CO[N+](=O)[O-])O)O | InChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2 | HXWLJBVVXXBZCM-UHFFFAOYSA-N | C3H7NO5 | 137.09 | 137.032422 | -0.8 | 95.5 | 88 | 0 | 2 | 5 | 3 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Carbylamine, ethyl- | 624-79-3 | 12,226 | isocyanoethane | CC[N+]#[C-] | InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3 | BPCWCZCOOFUXGQ-UHFFFAOYSA-N | C3H5N | 55.08 | 55.042199 | 0.3 | 4.4 | 38 | 0 | 0 | 1 | 0 | 4 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Formamidoxime | 624-82-8 | 9,561,073 | N'-hydroxymethanimidamide | C(=N/O)\N | InChI=1S/CH4N2O/c2-1-3-4/h1,4H,(H2,2,3) | IONSZLINWCGRRI-UHFFFAOYSA-N | CH4N2O | 60.056 | 60.032363 | -0.6 | 58.6 | 25 | 0 | 2 | 2 | 0 | 4 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Sulfuric acid, dibutyl ester | 625-22-9 | 12,239 | dibutyl sulfate | CCCCOS(=O)(=O)OCCCC | InChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3 | LMEDOLJKVASKTP-UHFFFAOYSA-N | C8H18O4S | 210.29 | 210.09258 | 2.2 | 61 | 177 | 0 | 0 | 4 | 8 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-Heptanol, 2-methyl- | 625-25-2 | 12,242 | 2-methylheptan-2-ol | CCCCCC(C)(C)O | InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3 | ACBMYYVZWKYLIP-UHFFFAOYSA-N | C8H18O | 130.23 | 130.135765 | 2.5 | 20.2 | 67 | 0 | 1 | 1 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ethanol, 2-nitro- | 625-48-9 | 12,252 | 2-nitroethanol | C(CO)[N+](=O)[O-] | InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2 | KIPMDPDAFINLIV-UHFFFAOYSA-N | C2H5NO3 | 91.07 | 91.026943 | -0.4 | 66.1 | 47 | 0 | 1 | 3 | 1 | 6 | greater than 235 °F (NTP, 1992) | 381 °F at 765 mmHg (NTP, 1992) | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Diethylamine, N-nitroso-2,2,2,2',2',2'-hexafluoro- | 625-89-8 | 12,267 | N,N-bis(2,2,2-trifluoroethyl)nitrous amide | C(C(F)(F)F)N(CC(F)(F)F)N=O | InChI=1S/C4H4F6N2O/c5-3(6,7)1-12(11-13)2-4(8,9)10/h1-2H2 | YUEXLPFBTMPXCY-UHFFFAOYSA-N | C4H4F6N2O | 210.08 | 210.022782 | 2.1 | 32.7 | 158 | 0 | 0 | 9 | 2 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Ether, ethyl isobutyl | 627-02-1 | 69,386 | 1-ethoxy-2-methylpropane | CCOCC(C)C | InChI=1S/C6H14O/c1-4-7-5-6(2)3/h6H,4-5H2,1-3H3 | RQUBQBFVDOLUKC-UHFFFAOYSA-N | C6H14O | 102.17 | 102.104465 | 1.8 | 9.2 | 33 | 0 | 0 | 1 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
1,3-Butadiene, 1-chloro- | 627-22-5 | 12,311 | 1-chlorobuta-1,3-diene | C=CC=CCl | InChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2 | PCPYTNCQOSFKGG-UHFFFAOYSA-N | C4H5Cl | 88.53 | 88.007978 | 2.1 | 0 | 45 | 0 | 0 | 0 | 1 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 |
2-Propen-1-amine, N-methyl- | 627-37-2 | 69,391 | N-methylprop-2-en-1-amine | CNCC=C | InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3 | IOXXVNYDGIXMIP-UHFFFAOYSA-N | C4H9N | 71.12 | 71.073499 | 0.4 | 12 | 24 | 0 | 1 | 1 | 2 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Selenide, diethyl- | 627-53-2 | 61,173 | ethylselanylethane | CC[Se]CC | InChI=1S/C4H10Se/c1-3-5-4-2/h3-4H2,1-2H3 | ALCDAWARCQFJBA-UHFFFAOYSA-N | C4H10Se | 137.09 | 137.99477 | null | 0 | 11 | 0 | 0 | 0 | 2 | 5 | null | null | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
1-Propanol, 3-chloro-, acetate | 628-09-1 | 12,334 | 3-chloropropyl acetate | CC(=O)OCCCCl | InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3 | KPOHQIPNNIMWRL-UHFFFAOYSA-N | C5H9ClO2 | 136.58 | 136.029107 | 1.3 | 26.3 | 72 | 0 | 0 | 2 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Heptadecanal | 629-90-3 | 71,552 | heptadecanal | CCCCCCCCCCCCCCCCC=O | InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 | PIYDVAYKYBWPPY-UHFFFAOYSA-N | C17H34O | 254.5 | 254.260966 | 7.6 | 17.1 | 154 | 0 | 0 | 1 | 15 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
L-Cysteine, N-(L-gamma-glutamyl)- | 636-58-8 | 123,938 | (2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid | C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N | InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 | RITKHVBHSGLULN-WHFBIAKZSA-N | C8H14N2O5S | 250.27 | 250.062343 | -3.8 | 131 | 284 | 0 | 5 | 7 | 7 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acetic acid, azido-, ethyl ester | 637-81-0 | 69,480 | ethyl 2-azidoacetate | CCOC(=O)CN=[N+]=[N-] | InChI=1S/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3 | HVJJYOAPXBPQQV-UHFFFAOYSA-N | C4H7N3O2 | 129.12 | 129.053827 | 1.6 | 40.7 | 139 | 0 | 0 | 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 |
Acetamide, N,N-dithiodiethylenedi- | 638-44-8 | 12,526 | N-[2-(2-acetamidoethyldisulfanyl)ethyl]acetamide | CC(=O)NCCSSCCNC(=O)C | InChI=1S/C8H16N2O2S2/c1-7(11)9-3-5-13-14-6-4-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12) | KIBCSYBEMXURBL-UHFFFAOYSA-N | C8H16N2O2S2 | 236.4 | 236.06532 | -0.5 | 109 | 168 | 0 | 2 | 4 | 7 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Octadecanal | 638-66-4 | 12,533 | octadecanal | CCCCCCCCCCCCCCCCCC=O | InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 | FWWQKRXKHIRPJY-UHFFFAOYSA-N | C18H36O | 268.5 | 268.276616 | 8.1 | 17.1 | 165 | 0 | 0 | 1 | 16 | 19 | null | 320.00 to 322.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester | 640-15-3 | 12,541 | 2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane | CCSCCSP(=S)(OC)OC | InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3 | OPASCBHCTNRLRM-UHFFFAOYSA-N | C6H15O2PS3 | 246.4 | 245.99718 | 2.7 | 101 | 146 | 0 | 0 | 5 | 7 | 12 | null | 110 °C at 0.1 mm Hg | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-Butanesulfonyl fluoride | 660-12-8 | 12,615 | butane-1-sulfonyl fluoride | CCCCS(=O)(=O)F | InChI=1S/C4H9FO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3 | NHGWSCVQFRCBSV-UHFFFAOYSA-N | C4H9FO2S | 140.18 | 140.030729 | 1.4 | 42.5 | 133 | 0 | 0 | 3 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Propane, 1,3-dichloro-1,1,2,2,3,3-hexafluoro- | 662-01-1 | 69,580 | 1,3-dichloro-1,1,2,2,3,3-hexafluoropropane | C(C(F)(F)Cl)(C(F)(F)Cl)(F)F | InChI=1S/C3Cl2F6/c4-2(8,9)1(6,7)3(5,10)11 | JETINLPZEWINFD-UHFFFAOYSA-N | C3Cl2F6 | 220.93 | 219.928124 | 3.6 | 0 | 138 | 0 | 0 | 6 | 2 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Propanoic acid, 3,3'-thiobis-, diethyl ester | 673-79-0 | 69,603 | ethyl 3-(3-ethoxy-3-oxopropyl)sulfanylpropanoate | CCOC(=O)CCSCCC(=O)OCC | InChI=1S/C10H18O4S/c1-3-13-9(11)5-7-15-8-6-10(12)14-4-2/h3-8H2,1-2H3 | VCXUFKFNLUTDAX-UHFFFAOYSA-N | C10H18O4S | 234.31 | 234.09258 | 1.3 | 77.9 | 174 | 0 | 0 | 5 | 10 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-Decanol, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-, hydrogen phosphate (2:1) | 678-41-1 | 3,022,253 | bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate | C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56) | AFWOYEYXUDHGHF-UHFFFAOYSA-N | C20H9F34O4P | 990.2 | 989.969553 | 11.3 | 55.8 | 1,420 | 0 | 1 | 38 | 20 | 59 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 |
2-Propenoic acid, 2,2,3,3,4,4-hexafluoro-1,5-pentanediyl ester | 678-95-5 | 2,779,230 | (2,2,3,3,4,4-hexafluoro-5-prop-2-enoyloxypentyl) prop-2-enoate | C=CC(=O)OCC(C(C(COC(=O)C=C)(F)F)(F)F)(F)F | InChI=1S/C11H10F6O4/c1-3-7(18)20-5-9(12,13)11(16,17)10(14,15)6-21-8(19)4-2/h3-4H,1-2,5-6H2 | DOZNAYNLYNBXKE-UHFFFAOYSA-N | C11H10F6O4 | 320.18 | 320.048328 | 3.2 | 52.6 | 394 | 0 | 0 | 10 | 10 | 21 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Stannane, (isocyanato)tributyl- | 681-99-2 | 120,323 | tributyl(isocyanato)stannane | CCCC[Sn](CCCC)(CCCC)N=C=O | InChI=1S/3C4H9.CNO.Sn/c3*1-3-4-2;2-1-3;/h3*1,3-4H2,2H3;;/q;;;-1;+1 | YGUNDMHXMXDGII-UHFFFAOYSA-N | C13H27NOSn | 332.07 | 333.111467 | null | 29.4 | 190 | 0 | 0 | 2 | 10 | 16 | null | null | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 |
Propionaldehyde, 2-chloro- | 683-50-1 | 135,440 | 2-chloropropanal | CC(C=O)Cl | InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3 | UAARVZGODBESIF-UHFFFAOYSA-N | C3H5ClO | 92.52 | 92.002893 | 0.7 | 17.1 | 35 | 0 | 0 | 1 | 1 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acetamide, 2-bromo- | 683-57-8 | 69,632 | 2-bromoacetamide | C(C(=O)N)Br | InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5) | JUIKUQOUMZUFQT-UHFFFAOYSA-N | C2H4BrNO | 137.96 | 136.94763 | -0.5 | 43.1 | 44 | 0 | 1 | 1 | 1 | 5 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1,3-Butanediol, 2-methyl- | 684-84-4 | 12,698 | 2-methylbutane-1,3-diol | CC(CO)C(C)O | InChI=1S/C5H12O2/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3 | GNBPEYCZELNJMS-UHFFFAOYSA-N | C5H12O2 | 104.15 | 104.08373 | 0.1 | 40.5 | 45 | 0 | 2 | 2 | 2 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Acrylic acid, 3,3-difluoro-2-(trifluoromethyl)-, methyl ester | 685-09-6 | 12,701 | methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate | COC(=O)C(=C(F)F)C(F)(F)F | InChI=1S/C5H3F5O2/c1-12-4(11)2(3(6)7)5(8,9)10/h1H3 | MRJFAPJDIVTPJG-UHFFFAOYSA-N | C5H3F5O2 | 190.07 | 190.00532 | 1.7 | 26.3 | 212 | 0 | 0 | 7 | 2 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethanol, 2-((2-chloroethyl)thio)- | 693-30-1 | 12,737 | 2-(2-chloroethylsulfanyl)ethanol | C(CSCCCl)O | InChI=1S/C4H9ClOS/c5-1-3-7-4-2-6/h6H,1-4H2 | ZGFPMAMREQRRRB-UHFFFAOYSA-N | C4H9ClOS | 140.63 | 140.006264 | 0.6 | 45.5 | 34 | 0 | 1 | 2 | 4 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 |
Pentyl ether | 693-65-2 | 12,743 | 1-pentoxypentane | CCCCCOCCCCC | InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3 | AOPDRZXCEAKHHW-UHFFFAOYSA-N | C10H22O | 158.28 | 158.167065 | 3.7 | 9.2 | 53 | 0 | 0 | 1 | 8 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro- | 754-91-6 | 69,785 | 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide | C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) | RRRXPPIDPYTNJG-UHFFFAOYSA-N | C8H2F17NO2S | 499.15 | 498.953478 | 4.8 | 68.5 | 730 | 0 | 1 | 20 | 7 | 29 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Acetamide, 2-mercapto-, crude | 758-08-7 | 12,961 | 2-sulfanylacetamide | C(C(=O)N)S | InChI=1S/C2H5NOS/c3-2(4)1-5/h5H,1H2,(H2,3,4) | GYXHHICIFZSKKZ-UHFFFAOYSA-N | C2H5NOS | 91.13 | 91.009185 | -0.5 | 44.1 | 44 | 0 | 2 | 2 | 1 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Formic acid, methylhydrazide | 758-17-8 | 12,962 | N-amino-N-methylformamide | CN(C=O)N | InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 | RSFOTOSOKJMMCB-UHFFFAOYSA-N | C2H6N2O | 74.08 | 74.048013 | -1 | 46.3 | 36 | 0 | 1 | 2 | 0 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-Propanone, 1,1,1-trichloro-3,3,3-trifluoro- | 758-42-9 | 69,796 | 1,1,1-trichloro-3,3,3-trifluoropropan-2-one | C(=O)(C(F)(F)F)C(Cl)(Cl)Cl | InChI=1S/C3Cl3F3O/c4-2(5,6)1(10)3(7,8)9 | AVTAIKNWAIKGEV-UHFFFAOYSA-N | C3Cl3F3O | 215.38 | 213.896682 | 2.9 | 17.1 | 146 | 0 | 0 | 4 | 0 | 10 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
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