CHEBI:86545 - 2-phenylbutyric acid

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ChEBI Name 2-phenylbutyric acid ChEBI ID CHEBI:86545 Definition A monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C10H12O2 Net Charge 0 Average Mass 164.20110 Monoisotopic Mass 164.08373 InChI InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) InChIKey OFJWFSNDPCAWDK-UHFFFAOYSA-N SMILES CCC(C(O)=O)c1ccccc1 Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. View more via ChEBI Ontology ChEBI Ontology Outgoing 2-phenylbutyric acid (CHEBI:86545) has functional parent butyric acid (CHEBI:30772) 2-phenylbutyric acid (CHEBI:86545) has role human xenobiotic metabolite (CHEBI:76967) 2-phenylbutyric acid (CHEBI:86545) is a benzenes (CHEBI:22712) 2-phenylbutyric acid (CHEBI:86545) is a monocarboxylic acid (CHEBI:25384) IUPAC Name 2-phenylbutanoic acid Synonyms Sources α-ethyl-α-toluic acid HMDB α-phenylbutyric acid HMDB Manual Xref Database HMDB0000329 HMDB View more database links Registry Numbers Types Sources 509876 Reaxys Registry Number Reaxys 90-27-7 CAS Registry Number NIST Chemistry WebBook 90-27-7 CAS Registry Number ChemIDplus Citations Types Sources 21794984 PubMed citation Europe PMC 6643637 PubMed citation Europe PMC 9089001 PubMed citation Europe PMC Last Modified 20 July 2015