CHEBI:30749 - 4-chlorophenylacetic acid

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ChEBI Name 4-chlorophenylacetic acid ChEBI ID CHEBI:30749 Definition A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:1809, CHEBI:20343 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 C8H7ClO2 Net Charge 0 Average Mass 170.59300 Monoisotopic Mass 170.01346 InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) InChIKey CDPKJZJVTHSESZ-UHFFFAOYSA-N SMILES OC(=O)Cc1ccc(Cl)cc1 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): xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. View more via ChEBI Ontology ChEBI Ontology Outgoing 4-chlorophenylacetic acid (CHEBI:30749) has functional parent acetic acid (CHEBI:15366) 4-chlorophenylacetic acid (CHEBI:30749) has role xenobiotic metabolite (CHEBI:76206) 4-chlorophenylacetic acid (CHEBI:30749) is a monocarboxylic acid (CHEBI:25384) 4-chlorophenylacetic acid (CHEBI:30749) is a monochlorobenzenes (CHEBI:83403) 4-chlorophenylacetic acid (CHEBI:30749) is conjugate acid of 4-chlorophenylacetate (CHEBI:16237) Incoming 4-chlorophenylacetate (CHEBI:16237) is conjugate base of 4-chlorophenylacetic acid (CHEBI:30749) IUPAC Name (4-chlorophenyl)acetic acid Synonyms Sources (p-chlorophenyl)acetic acid NIST Chemistry WebBook 4-chlorobenzeneacetic acid NIST Chemistry WebBook 4-Chlorophenylacetic acid KEGG COMPOUND p-chlorophenylacetic acid NIST Chemistry WebBook Manual Xrefs Databases C03077 KEGG COMPOUND CPD-1786 MetaCyc US4305955 Patent US4374148 Patent View more database links Registry Numbers Types Sources 1072816 Reaxys Registry Number Reaxys 1072816 Beilstein Registry Number Beilstein 1878-66-6 CAS Registry Number KEGG COMPOUND 1878-66-6 CAS Registry Number ChemIDplus 1878-66-6 CAS Registry Number NIST Chemistry WebBook 602466 Gmelin Registry Number Gmelin Citations Types Sources 3994362 PubMed citation Europe PMC 6240395 PubMed citation Europe PMC 637537 PubMed citation Europe PMC 7076135 PubMed citation Europe PMC 7217006 PubMed citation Europe PMC Last Modified 16 July 2015