1.0 2016-09-30 23:02:29 UTC 2020-05-11 20:53:43 UTC BMDB0003012 BMDB03012 Aniline Aniline, also known as benzenamine or phenylamine, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Aniline exists as a liquid, possibly soluble (in water), and a strong basic compound (based on its pKa) molecule. Aniline exists in all living organisms, ranging from bacteria to humans. Aniline is a potentially toxic compound. Aminobenzene Aminophen Anilin Benzenamine Benzeneamine Kyanol Phenylamine Arylamine Aniline aluminium salt Aniline dihydrofluoride Aniline diphosphate (1:1) Aniline diphosphate (3:1) Aniline diphosphate (4:1) Aniline hydrobromide Aniline hydrochloride Aniline hydrochloride-(14)C-labeled CPD Aniline hydrochloride-(15)N-labeled CPD Aniline hydrofluoride Aniline hydrogen iodide Aniline monosulfate Aniline nitrate Aniline perchlorate Aniline phosphate (1:1) Aniline phosphate (1:2) Aniline phosphate (2:1) Aniline phosphonate (1:1) Aniline sulfate Aniline sulfate (2:1) Aniline sulfate (2:1), (14)C-labeled CPD Aniline, (13)C-labeled CPD Aniline, (14)C-labeled CPD Aniline, 15N-labeled CPD Aniline, 2-(13)C-labeled CPD Aniline, 3-(13)C-labeled CPD Aniline, 3H-labeled CPD Aniline, 4-(13)C-labeled CPD Aniline, conjugate acid Aniline, ion(1+) Aniline, magnesium (1:1) salt Aniline, monolithium salt Aniline, sodium salt Anilina Aniline reagent Anyvim Benzidam Cyanol D'Aniline Krystallin C6H7N 93.1265 93.057849229 aniline aniline 62-53-3 NC1=CC=CC=C1 InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 PAYRUJLWNCNPSJ-UHFFFAOYSA-N belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines Hydrocarbon derivatives Organopnictogen compounds Primary amines Amine Aniline or substituted anilines Aromatic homomonocyclic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Primary amine Aromatic homomonocyclic compounds an arylamine anilines primary arylamine Liquid melting_point -6 °C water_solubility 36 mg/mL at 25 °C logp 0.9 HANSCH,C ET AL. (1995) logp 0.89 ALOGPS logs -0.71 ALOGPS logp 1.14 ChemAxon pka_strongest_basic 4.64 ChemAxon iupac aniline ChemAxon average_mass 93.1265 ChemAxon mono_mass 93.057849229 ChemAxon smiles NC1=CC=CC=C1 ChemAxon formula C6H7N ChemAxon inchi InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 ChemAxon inchikey PAYRUJLWNCNPSJ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.02 ChemAxon refractivity 30.76 ChemAxon polarizability 10.29 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 1741 Specdb::NmrTwoD 1856 Specdb::MsIr 1861 Specdb::MsIr 1862 Specdb::MsIr 1863 Specdb::CMs 6654 Specdb::CMs 27184 Specdb::CMs 27662 Specdb::CMs 29720 Specdb::CMs 32299 Specdb::CMs 99793 Specdb::CMs 99794 Specdb::CMs 99795 Specdb::CMs 99796 Specdb::CMs 162231 Specdb::MsMs 2182 Specdb::MsMs 2183 Specdb::MsMs 2184 Specdb::MsMs 5815 Specdb::MsMs 5816 Specdb::MsMs 5817 Specdb::MsMs 5818 Specdb::MsMs 5819 Specdb::MsMs 5820 Specdb::MsMs 5821 Specdb::MsMs 5822 Specdb::MsMs 5823 Specdb::MsMs 5824 Specdb::MsMs 5825 Specdb::MsMs 5826 Specdb::MsMs 5827 Specdb::MsMs 5828 Specdb::MsMs 248937 Specdb::MsMs 248938 Specdb::MsMs 248939 Specdb::MsMs 268878 Specdb::MsMs 268879 Specdb::MsMs 268880 Specdb::MsMs 440109 Specdb::MsMs 445606 Specdb::NmrOneD 1921 Specdb::NmrOneD 3931 Specdb::NmrOneD 4210 Specdb::NmrOneD 129178 Specdb::NmrOneD 129179 Specdb::NmrOneD 129180 Specdb::NmrOneD 129181 Specdb::NmrOneD 129182 Specdb::NmrOneD 129183 Specdb::NmrOneD 129184 Specdb::NmrOneD 129185 Specdb::NmrOneD 129186 Specdb::NmrOneD 129187 Specdb::NmrOneD 129188 Specdb::NmrOneD 129189 Specdb::NmrOneD 129190 Specdb::NmrOneD 129191 Specdb::NmrOneD 129192 Specdb::NmrOneD 129193 Specdb::NmrOneD 129194 Specdb::NmrOneD 129195 Specdb::NmrOneD 129196 Specdb::NmrOneD 129197 Bladder Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Epidermis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Milk Commercial milk, by CIL LC-MS Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Spleen Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C00292 FDB003571 DB06728 5889 6115 C00048294 17296 ANILINE Aniline 489 Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 BMDBP00360 Arylamine N-acetyltransferase 1 Q1JPA6 NAT1 Enzyme