1.0 2020-03-10 17:02:14 UTC 2020-04-22 18:56:27 UTC BMDB0096163 BMDB96163 xanthurenic acid 8-O-sulfate Xanthurenate 8-O-sulfate Xanthurenate 8-O-sulphate Xanthurenic acid 8-O-sulfuric acid Xanthurenic acid 8-O-sulphuric acid 4-Hydroxy-8-(sulfooxy)quinoline-2-carboxylate 4-Hydroxy-8-(sulphooxy)quinoline-2-carboxylate 4-Hydroxy-8-(sulphooxy)quinoline-2-carboxylic acid Xanthurenic acid 8-O-sulfate C10H7NO7S 285.23 284.994322273 4-oxo-8-(sulfooxy)-1,4-dihydroquinoline-2-carboxylic acid 4-oxo-8-(sulfooxy)-1H-quinoline-2-carboxylic acid OC(=O)C1=CC(=O)C2=CC=CC(OS(O)(=O)=O)=C2N1 InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17) FNGKEPQCRRMUOC-UHFFFAOYSA-N belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids Arylsulfates Azacyclic compounds Benzenoids Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyridinecarboxylic acids Sulfuric acid monoesters Vinylogous amides Aromatic heteropolycyclic compound Arylsulfate Azacycle Benzenoid Carboxylic acid Carboxylic acid derivative Dihydroquinoline Dihydroquinolone Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Pyridine carboxylic acid Pyridine carboxylic acid or derivatives Quinoline-2-carboxylic acid Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous amide Aromatic heteropolycyclic compounds logp -0.42 ALOGPS logs -2.68 ALOGPS logp 0.8 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 4-oxo-8-(sulfooxy)-1,4-dihydroquinoline-2-carboxylic acid ChemAxon average_mass 285.23 ChemAxon mono_mass 284.994322273 ChemAxon smiles OC(=O)C1=CC(=O)C2=CC=CC(OS(O)(=O)=O)=C2N1 ChemAxon formula C10H7NO7S ChemAxon inchi InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17) ChemAxon inchikey FNGKEPQCRRMUOC-UHFFFAOYSA-N ChemAxon polar_surface_area 130 ChemAxon refractivity 64.3 ChemAxon polarizability 23.97 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 37095 Specdb::CMs 47878 Specdb::CMs 158466 Specdb::MsMs 919894 Specdb::MsMs 919895 Specdb::MsMs 919896 Specdb::MsMs 969406 Specdb::MsMs 969407 Specdb::MsMs 969408 Specdb::MsMs 2831839 Specdb::MsMs 2831840 Specdb::MsMs 2831841 Specdb::MsMs 2849779 Specdb::MsMs 2849780 Specdb::MsMs 2849781 Specdb::NmrOneD 52382 Specdb::NmrOneD 52383 Specdb::NmrOneD 52384 Specdb::NmrOneD 52385 Specdb::NmrOneD 52386 Specdb::NmrOneD 52387 Specdb::NmrOneD 52388 Specdb::NmrOneD 52389 Specdb::NmrOneD 52390 Specdb::NmrOneD 52391 Specdb::NmrOneD 52392 Specdb::NmrOneD 52393 Specdb::NmrOneD 52394 Specdb::NmrOneD 52395 Specdb::NmrOneD 52396 Specdb::NmrOneD 52397 Specdb::NmrOneD 52398 Specdb::NmrOneD 52399 Specdb::NmrOneD 52400 Specdb::NmrOneD 52401 FDB034570 11522049 89899