CHEBI:30747 - 4-chlorobenzoic acid

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ChEBI Name 4-chlorobenzoic acid
Definition A monochlorobenzoic acid carrying a chloro substituent at position 4.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:49369, CHEBI:1803, CHEBI:20334
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Formula C7H5ClO2
Net Charge 0
Average Mass 156.56610
Monoisotopic Mass 155.99781
InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
SMILES OC(=O)c1ccc(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): bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
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ChEBI Ontology
Outgoing 4-chlorobenzoic acid (CHEBI:30747) has functional parent benzoic acid (CHEBI:30746)
4-chlorobenzoic acid (CHEBI:30747) has role bacterial xenobiotic metabolite (CHEBI:76976)
4-chlorobenzoic acid (CHEBI:30747) is a monochlorobenzoic acid (CHEBI:51967)
4-chlorobenzoic acid (CHEBI:30747) is conjugate acid of 4-chlorobenzoate (CHEBI:17861)
Incoming 4-chlorobenzoyl chloride (CHEBI:60716) has functional parent 4-chlorobenzoic acid (CHEBI:30747)
4-chlorobenzoyl-CoA (CHEBI:15498) has functional parent 4-chlorobenzoic acid (CHEBI:30747)
4-chlorobenzoate (CHEBI:17861) is conjugate base of 4-chlorobenzoic acid (CHEBI:30747)
4-chlorobenzoyl group (CHEBI:60717) is substituent group from 4-chlorobenzoic acid (CHEBI:30747)
4-chlorobenzoic acid
Synonyms Sources
4-Chlorobenzoic acid KEGG COMPOUND
p-chlorbenzoic acid NIST Chemistry WebBook
p-chlorobenzoic acid NIST Chemistry WebBook
Manual Xrefs Databases
174 PDBeChem
CPD-615 MetaCyc
DB03728 DrugBank
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Registry Numbers Types Sources
3034 Gmelin Registry Number Gmelin
74-11-3 CAS Registry Number KEGG COMPOUND
74-11-3 CAS Registry Number NIST Chemistry WebBook
74-11-3 CAS Registry Number ChemIDplus
907196 Reaxys Registry Number Reaxys
907196 Beilstein Registry Number Beilstein
Citations Waiting for Citations Types Sources
21184141 PubMed citation Europe PMC
21595458 PubMed citation Europe PMC
22142728 PubMed citation Europe PMC
23529656 PubMed citation Europe PMC
24222753 PubMed citation Europe PMC
Last Modified
23 January 2014