EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:86545 - 2-phenylbutyric acid

ChEBI IDCHEBI:86545
ChEBI Name2-phenylbutyric acid
Stars
DefinitionA monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2.
Last Modified20 July 2015
DownloadsMolfile
FormulaC10H12O2
Net Charge0
Average Mass164.204
Monoisotopic Mass164.08373
SMILESCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyOFJWFSNDPCAWDK-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
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  Source
α-ethyl-α-toluic acidHMDB
α-phenylbutyric acidHMDB
Manual XrefsDatabases
HMDB0000329HMDB
Registry NumbersSources
Reaxys:509876Reaxys
CAS:90-27-7ChemIDplus
CAS:90-27-7NIST Chemistry WebBook
Citations