1.0 2019-10-16 14:27:49 UTC 2019-10-16 14:27:49 UTC FDB093714 Genistein 7-sulfate C15H10O8S 350.3 350.009638456 [5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid [5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid OC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)11-7-22-13-6-10(23-24(19,20)21)5-12(17)14(13)15(11)18/h1-7,16-17H,(H,19,20,21) DKEIWIJUHWVGRC-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Isoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Arylsulfates Benzene and substituted derivatives Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromone Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous acid logp 0.86 ALOGPS logs -3.17 ALOGPS solubility 2.35e-01 g/l ALOGPS logp 2.6 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic -5.3 ChemAxon iupac [5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid ChemAxon average_mass 350.3 ChemAxon mono_mass 350.009638456 ChemAxon smiles OC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O ChemAxon formula C15H10O8S ChemAxon inchi InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)11-7-22-13-6-10(23-24(19,20)21)5-12(17)14(13)15(11)18/h1-7,16-17H,(H,19,20,21) ChemAxon inchikey DKEIWIJUHWVGRC-UHFFFAOYSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 81.67 ChemAxon polarizability 32.04 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2458580 Specdb::MsMs 2458581 Specdb::MsMs 2458582 Specdb::MsMs 2476349 Specdb::MsMs 2476350 Specdb::MsMs 2476351 Specdb::CMs 158458 FOBI:030543