1.0 2020-04-06 11:09:33 UTC 2025-11-19 03:10:36 UTC FDB111693 Trichloroethanol glucuronide 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 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. O-glucuronides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds 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 glucosiduronic acid logp -0.13 ALOGPS logs -1.31 ALOGPS solubility 1.59e+01 g/l 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 Specdb::CMs 18141 Specdb::CMs 47671 Specdb::CMs 153025 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 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 HMDB0042049 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823