1.0 2020-04-06 11:12:12 UTC 2025-11-19 03:10:38 UTC FDB111708 4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate C11H14O6S 274.29 274.05110887 sulfo 4-hydroxy-5-phenylpentanoate sulfo 4-hydroxy-5-phenylpentanoate OC(CCC(=O)OS(O)(=O)=O)CC1=CC=CC=C1 InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16) ZCVMPBGBUWWKNR-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acid salts Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Secondary alcohols Sulfuric acid monoesters Alcohol Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid salt Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic salt Organic sulfuric acid or derivatives Organooxygen compound Secondary alcohol Sulfuric acid ester Sulfuric acid monoester logp -0.60 ALOGPS logs -2.62 ALOGPS solubility 6.64e-01 g/l ALOGPS logp -0.65 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac sulfo 4-hydroxy-5-phenylpentanoate ChemAxon average_mass 274.29 ChemAxon mono_mass 274.05110887 ChemAxon smiles OC(CCC(=O)OS(O)(=O)=O)CC1=CC=CC=C1 ChemAxon formula C11H14O6S ChemAxon inchi InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16) ChemAxon inchikey ZCVMPBGBUWWKNR-UHFFFAOYSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 63.12 ChemAxon polarizability 26.38 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 34729 Specdb::CMs 47976 Specdb::CMs 174781 Specdb::NmrOneD 54462 Specdb::NmrOneD 54463 Specdb::NmrOneD 54464 Specdb::NmrOneD 54465 Specdb::NmrOneD 54466 Specdb::NmrOneD 54467 Specdb::NmrOneD 54468 Specdb::NmrOneD 54469 Specdb::NmrOneD 54470 Specdb::NmrOneD 54471 Specdb::NmrOneD 54472 Specdb::NmrOneD 54473 Specdb::NmrOneD 54474 Specdb::NmrOneD 54475 Specdb::NmrOneD 54476 Specdb::NmrOneD 54477 Specdb::NmrOneD 54478 Specdb::NmrOneD 54479 Specdb::NmrOneD 54480 Specdb::NmrOneD 54481 Specdb::MsMs 896032 Specdb::MsMs 896033 Specdb::MsMs 896034 Specdb::MsMs 939679 Specdb::MsMs 939680 Specdb::MsMs 939681 Specdb::MsMs 3224122 Specdb::MsMs 3224123 Specdb::MsMs 3224124 Specdb::MsMs 3224125 Specdb::MsMs 3224126 Specdb::MsMs 3224127 HMDB0059981 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