1.0 2012-01-13 17:26:06 UTC 2025-11-19 02:59:22 UTC FDB029844 4-Hydroxyphenyl-2-propionic acid A polyphenol metabolite detected in biological fluids [PhenolExplorer] C9H10O3 166.1739 166.062994186 2-(4-hydroxyphenyl)propanoic acid 4-hydroxyhydratropate 938-96-5 CC(C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) ZHMMPVANGNPCBW-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides 1-hydroxy-2-unsubstituted benzenoid 2-phenylpropanoic-acid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol monocarboxylic acid logp 1.52 ALOGPS logs -1.77 ALOGPS solubility 2.84e+00 g/l ALOGPS logp 1.85 ChemAxon pka_strongest_acidic 4.08 ChemAxon pka_strongest_basic -6 ChemAxon iupac 2-(4-hydroxyphenyl)propanoic acid ChemAxon average_mass 166.1739 ChemAxon mono_mass 166.062994186 ChemAxon smiles CC(C(O)=O)C1=CC=C(O)C=C1 ChemAxon formula C9H10O3 ChemAxon inchi InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12) ChemAxon inchikey ZHMMPVANGNPCBW-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 43.92 ChemAxon polarizability 16.77 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9366 Specdb::MsIr 9367 Specdb::MsIr 9368 Specdb::CMs 11482 Specdb::CMs 47466 Specdb::CMs 173343 Specdb::MsMs 291340 Specdb::MsMs 291341 Specdb::MsMs 291342 Specdb::MsMs 331219 Specdb::MsMs 331220 Specdb::MsMs 331221 Specdb::MsMs 437910 Specdb::MsMs 437911 Specdb::MsMs 437912 Specdb::MsMs 437913 Specdb::MsMs 437914 Specdb::MsMs 2226509 Specdb::MsMs 2228221 Specdb::MsMs 2230577 Specdb::MsMs 2350432 Specdb::MsMs 2350433 Specdb::MsMs 2350434 Specdb::MsMs 2588377 Specdb::MsMs 2588378 Specdb::MsMs 2588379 Specdb::NmrOneD 49022 Specdb::NmrOneD 49023 Specdb::NmrOneD 49024 Specdb::NmrOneD 49025 Specdb::NmrOneD 49026 Specdb::NmrOneD 49027 Specdb::NmrOneD 49028 Specdb::NmrOneD 49029 Specdb::NmrOneD 49030 Specdb::NmrOneD 49031 Specdb::NmrOneD 49032 Specdb::NmrOneD 49033 Specdb::NmrOneD 49034 Specdb::NmrOneD 49035 Specdb::NmrOneD 49036 Specdb::NmrOneD 49037 Specdb::NmrOneD 49038 Specdb::NmrOneD 49039 Specdb::NmrOneD 49040 Specdb::NmrOneD 49041 HMDB41683 #<Reference:0x000055ce32ad60c8>