1.0 2016-09-30 23:21:08 UTC 2020-05-11 20:24:39 UTC BMDB0006275 BMDB06275 Dopamine 3-O-sulfate 4-(2-Aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate) [5-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid Dopamine 3-monosulfate Dopamine 3-sulfate 4-(2-Aminoethyl)-1,2-benzenediol 2-(hydrogen sulfuric acid) 4-(2-Aminoethyl)-1,2-benzenediol 2-(hydrogen sulphate) 4-(2-Aminoethyl)-1,2-benzenediol 2-(hydrogen sulphuric acid) [5-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulfonate [5-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulphonate [5-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulphonic acid Dopamine 3-monosulfuric acid Dopamine 3-monosulphate Dopamine 3-monosulphuric acid Dopamine 3-sulfuric acid Dopamine 3-sulphate Dopamine 3-sulphuric acid Dopamine 3-O-sulfuric acid Dopamine 3-O-sulphate Dopamine 3-O-sulphuric acid C8H11NO5S 233.242 233.035793157 [5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid dopamine 3-O-sulfate 51317-41-0 NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) NZKRYJGNYPYXJZ-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 1-hydroxy-2-unsubstituted benzenoids 2-arylethylamines Aralkylamines Hydrocarbon derivatives Monoalkylamines Organic oxides Organooxygen compounds Organopnictogen compounds Phenethylamines Phenoxy compounds Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 2-arylethylamine Amine Aralkylamine Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenethylamine Phenol Phenoxy compound Phenylsulfate Primary aliphatic amine Primary amine Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds aryl sulfate Solid melting_point 268 - 270 °C logp -1.22 ALOGPS logs -1.76 ALOGPS logp -0.054 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic 9.69 ChemAxon iupac [5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid ChemAxon average_mass 233.242 ChemAxon mono_mass 233.035793157 ChemAxon smiles NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 ChemAxon formula C8H11NO5S ChemAxon inchi InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) ChemAxon inchikey NZKRYJGNYPYXJZ-UHFFFAOYSA-N ChemAxon polar_surface_area 109.85 ChemAxon refractivity 53.24 ChemAxon polarizability 21.2 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 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::CMs 16863 Specdb::CMs 38989 Specdb::CMs 169265 Specdb::MsMs 43470 Specdb::MsMs 43471 Specdb::MsMs 43472 Specdb::MsMs 159435 Specdb::MsMs 159436 Specdb::MsMs 159437 Specdb::MsMs 2434789 Specdb::MsMs 2434790 Specdb::MsMs 2434791 Specdb::MsMs 2504573 Specdb::MsMs 2504574 Specdb::MsMs 2504575 Specdb::NmrOneD 68092 Specdb::NmrOneD 68093 Specdb::NmrOneD 68094 Specdb::NmrOneD 68095 Specdb::NmrOneD 68096 Specdb::NmrOneD 68097 Specdb::NmrOneD 68098 Specdb::NmrOneD 68099 Specdb::NmrOneD 68100 Specdb::NmrOneD 68101 Specdb::NmrOneD 68102 Specdb::NmrOneD 68103 Specdb::NmrOneD 68104 Specdb::NmrOneD 68105 Specdb::NmrOneD 68106 Specdb::NmrOneD 68107 Specdb::NmrOneD 68108 Specdb::NmrOneD 68109 Specdb::NmrOneD 68110 Specdb::NmrOneD 68111 Kidney 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 Liver 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 FDB023872 122136 108936 37946 C13690 CPD-7649 2320809 Osikowska, Barbara A.; Idle, J. R.; Swinbourne, F. J.; Sever, P. S. Unequivocal synthesis and characterization of dopamine 3- and 4-O-sulfates. Biochemical Pharmacology (1982), 31(13), 2279-84.