1.0 2011-09-21 00:21:40 UTC 2015-10-09 22:31:29 UTC FDB022916 3-Methylphenylacetic acid 3-Methylphenylacetic acid is a hydroaromatic dicarboxylic acids excreted in the urine as metabolite of tolueneacetic acid (PMID 13548876), itself a metabolite of common herbicides (PMID 6660505) [HMDB] (3-Methylphenyl)acetate (3-Methylphenyl)acetic acid 3-Methylphenylacetate 3-Tolylacetate 3-Tolylacetic acid m-Methylphenylacetate m-Methylphenylacetic acid m-Tolyl-acetate m-Tolylacetate M-Tolylacetic acid C9H10O2 150.1745 150.068079564 2-(3-methylphenyl)acetic acid 3-methylphenylacetic acid 621-36-3 CC1=CC(CC(O)=O)=CC=C1 InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) GJMPSRSMBJLKKB-UHFFFAOYSA-N belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Toluenes Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Toluene Solid logp 2.11 ALOGPS logs -1.99 ALOGPS solubility 1.54e+00 g/l ALOGPS logp 2.12 ChemAxon pka_strongest_acidic 4.69 ChemAxon iupac 2-(3-methylphenyl)acetic acid ChemAxon average_mass 150.1745 ChemAxon mono_mass 150.068079564 ChemAxon smiles CC1=CC(CC(O)=O)=CC=C1 ChemAxon formula C9H10O2 ChemAxon inchi InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) ChemAxon inchikey GJMPSRSMBJLKKB-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 42.41 ChemAxon polarizability 15.93 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 1692 Specdb::MsIr 1693 Specdb::MsIr 1694 Specdb::CMs 10089 Specdb::CMs 29673 Specdb::CMs 38326 Specdb::CMs 99760 Specdb::CMs 153394 Specdb::NmrTwoD 1805 Specdb::MsMs 2037 Specdb::MsMs 2038 Specdb::MsMs 2039 Specdb::MsMs 288286 Specdb::MsMs 288287 Specdb::MsMs 288288 Specdb::MsMs 327355 Specdb::MsMs 327356 Specdb::MsMs 327357 Specdb::MsMs 2291205 Specdb::MsMs 2291206 Specdb::MsMs 2291207 Specdb::MsMs 2643555 Specdb::MsMs 2643556 Specdb::MsMs 2643557 Specdb::NmrOneD 1866 Specdb::NmrOneD 10282 Specdb::NmrOneD 10283 Specdb::NmrOneD 10284 Specdb::NmrOneD 10285 Specdb::NmrOneD 10286 Specdb::NmrOneD 10287 Specdb::NmrOneD 10288 Specdb::NmrOneD 10289 Specdb::NmrOneD 10290 Specdb::NmrOneD 10291 Specdb::NmrOneD 10292 Specdb::NmrOneD 10293 Specdb::NmrOneD 10294 Specdb::NmrOneD 10295 Specdb::NmrOneD 10296 Specdb::NmrOneD 10297 Specdb::NmrOneD 10298 Specdb::NmrOneD 10299 Specdb::NmrOneD 10300 Specdb::NmrOneD 10301 Specdb::NmrOneD 166367 Specdb::NmrOneD 166633 HMDB02222 #<Reference:0x000055ce323f5a10> #<Reference:0x000055ce323f5858> 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