1.0 2020-03-10 17:02:11 UTC 2020-05-11 20:27:30 UTC BMDB0096160 BMDB96160 Trichloroethanol glucuronide Urochloralic acid 2,2,2-Trichloroethyl beta-D-glucopyranosiduronic acid Urochloralate 2,2,2-Trichloroethyl b-D-glucopyranosiduronate 2,2,2-Trichloroethyl b-D-glucopyranosiduronic acid 2,2,2-Trichloroethyl beta-D-glucopyranosiduronate 2,2,2-Trichloroethyl β-D-glucopyranosiduronate 2,2,2-Trichloroethyl β-D-glucopyranosiduronic acid C8H11Cl3O7 325.528 323.957035827 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylic acid trichloroethanol glucuronide 97-25-6 O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1 IQOASJJGUQMXDW-GHQVIJFQSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides Acetals Alkyl chlorides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Organochlorides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl chloride Alkyl halide Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organochloride Organohalogen compound Organoheterocyclic compound Oxacycle Oxane Polyol Pyran Secondary alcohol Aliphatic heteromonocyclic compounds glucosiduronic acid logp -0.13 ALOGPS logs -1.31 ALOGPS logp -0.39 ChemAxon pka_strongest_acidic 3.21 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylic acid ChemAxon average_mass 325.528 ChemAxon mono_mass 323.957035827 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C8H11Cl3O7 ChemAxon inchi InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1 ChemAxon inchikey IQOASJJGUQMXDW-GHQVIJFQSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 60.5 ChemAxon polarizability 26.81 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 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 18141 Specdb::CMs 47671 Specdb::CMs 153025 Specdb::MsMs 101442 Specdb::MsMs 101443 Specdb::MsMs 101444 Specdb::MsMs 167073 Specdb::MsMs 167074 Specdb::MsMs 167075 Specdb::MsMs 2437948 Specdb::MsMs 2437949 Specdb::MsMs 2437950 Specdb::MsMs 2528133 Specdb::MsMs 2528134 Specdb::MsMs 2528135 Specdb::NmrOneD 51202 Specdb::NmrOneD 51203 Specdb::NmrOneD 51204 Specdb::NmrOneD 51205 Specdb::NmrOneD 51206 Specdb::NmrOneD 51207 Specdb::NmrOneD 51208 Specdb::NmrOneD 51209 Specdb::NmrOneD 51210 Specdb::NmrOneD 51211 Specdb::NmrOneD 51212 Specdb::NmrOneD 51213 Specdb::NmrOneD 51214 Specdb::NmrOneD 51215 Specdb::NmrOneD 51216 Specdb::NmrOneD 51217 Specdb::NmrOneD 51218 Specdb::NmrOneD 51219 Specdb::NmrOneD 51220 Specdb::NmrOneD 51221 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 2300807 3036914 C14869