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CHEBI:47106 - (3-chloro-4-hydroxyphenyl)acetic acid

ChEBI IDCHEBI:47106
ChEBI Name(3-chloro-4-hydroxyphenyl)acetic acid
Stars
DefinitionA hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine.
Last Modified23 October 2014
DownloadsMolfile
FormulaC8H7ClO3
Net Charge0
Average Mass186.594
Monoisotopic Mass186.00837
SMILESO=C(O)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKeyIYTUKSIOQKTZEG-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
mammalian metabolite  Any animal metabolite produced during a metabolic reaction in mammals.
ChEBI Ontology
Outgoing Relation(s)
(3-chloro-4-hydroxyphenyl)acetic acid (CHEBI:47106) has functional parent acetic acid (CHEBI:15366)
(3-chloro-4-hydroxyphenyl)acetic acid (CHEBI:47106) has role mammalian metabolite (CHEBI:75768)
(3-chloro-4-hydroxyphenyl)acetic acid (CHEBI:47106) is a hydroxy monocarboxylic acid (CHEBI:35868)
(3-chloro-4-hydroxyphenyl)acetic acid (CHEBI:47106) is a monochlorobenzenes (CHEBI:83403)
(3-chloro-4-hydroxyphenyl)acetic acid (CHEBI:47106) is a phenols (CHEBI:33853)
IUPAC Name 
(3-chloro-4-hydroxyphenyl)acetic acid
Synonyms  Source
3-chloro-4-hydroxyphenylacetic acidChEBI
3-Chloro-4-hydroxybenzeneacetic acidChemIDplus
Manual XrefsDatabases
3C4PDBeChem
CPD-10862MetaCyc
Registry NumbersSources
Reaxys:2096929Reaxys
CAS:33697-81-3ChemIDplus
Citations