1.0 2016-09-30 23:08:13 UTC 2020-05-11 20:23:45 UTC BMDB0004148 BMDB04148 Dopamine 4-sulfate 3-Hydroxytyramine-4-O-sulfate 3-Hydroxytyramine-4-O-sulphate 4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulfate) [4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid Dopamine 4-monosulfate Dopamine 4-O-sulphate 3-Hydroxytyramine-4-O-sulfuric acid 3-Hydroxytyramine-4-O-sulphuric acid 4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulfuric acid) 4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulphate) 4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulphuric acid) [4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulfonate [4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulphonate [4-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulphonic acid Dopamine 4-monosulfuric acid Dopamine 4-monosulphate Dopamine 4-monosulphuric acid Dopamine 4-O-sulfate Dopamine 4-O-sulfuric acid Dopamine 4-O-sulphuric acid Dopamine 4-sulfuric acid Dopamine 4-sulphate Dopamine 4-sulphuric acid Dopamine 4-sulfate C8H11NO5S 233.242 233.035793157 [4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid dopamine 4-O-sulfate 38339-02-5 NCCC1=CC=C(OS(O)(=O)=O)C(O)=C1 InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) DEKNNWJXAQTLFA-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 1-hydroxy-4-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 1-hydroxy-4-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 265 - 270.5 °C logp -1.19 ALOGPS logs -1.79 ALOGPS logp -0.054 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic 9.64 ChemAxon iupac [4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid ChemAxon average_mass 233.242 ChemAxon mono_mass 233.035793157 ChemAxon smiles NCCC1=CC=C(OS(O)(=O)=O)C(O)=C1 ChemAxon formula C8H11NO5S ChemAxon inchi InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) ChemAxon inchikey DEKNNWJXAQTLFA-UHFFFAOYSA-N ChemAxon polar_surface_area 109.85 ChemAxon refractivity 53.24 ChemAxon polarizability 21.59 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 9983 Specdb::CMs 38722 Specdb::CMs 167810 Specdb::MsMs 74556 Specdb::MsMs 74557 Specdb::MsMs 74558 Specdb::MsMs 133980 Specdb::MsMs 133981 Specdb::MsMs 133982 Specdb::MsMs 2429761 Specdb::MsMs 2429762 Specdb::MsMs 2429763 Specdb::MsMs 2506370 Specdb::MsMs 2506371 Specdb::MsMs 2506372 Specdb::NmrOneD 41742 Specdb::NmrOneD 41743 Specdb::NmrOneD 41744 Specdb::NmrOneD 41745 Specdb::NmrOneD 41746 Specdb::NmrOneD 41747 Specdb::NmrOneD 41748 Specdb::NmrOneD 41749 Specdb::NmrOneD 41750 Specdb::NmrOneD 41751 Specdb::NmrOneD 41752 Specdb::NmrOneD 41753 Specdb::NmrOneD 41754 Specdb::NmrOneD 41755 Specdb::NmrOneD 41756 Specdb::NmrOneD 41757 Specdb::NmrOneD 41758 Specdb::NmrOneD 41759 Specdb::NmrOneD 41760 Specdb::NmrOneD 41761 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 110461 FDB023320 123932 C13691 34729 Lernhardt U; Strobel G; Schell H; Werle E; Weicker H Modified syntheses of dopamine-4-sulfate, epinephrine-3-sulfate, and norepinephrine-3-sulfate: determination of the position of the sulfate group by 1H-NMR spectroscopy. International journal of sports medicine (1988), 9 Suppl 2 S89-92.