CHEBI:49410 - 3-chlorobenzoic acid

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ChEBI Name 3-chlorobenzoic acid
ChEBI ID CHEBI:49410
Definition A monochlorobenzoic acid carrying a chloro substituent at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:49408, CHEBI:19985
Supplier Information
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Formula C7H5ClO2
Net Charge 0
Average Mass 156.56610
Monoisotopic Mass 155.998
InChI InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey LULAYUGMBFYYEX-UHFFFAOYSA-N
SMILES OC(=O)c1cccc(Cl)c1
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): drug metabolite

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ChEBI Ontology
Outgoing 3-chlorobenzoic acid (CHEBI:49410) has functional parent benzoic acid (CHEBI:30746)
3-chlorobenzoic acid (CHEBI:49410) has role drug metabolite (CHEBI:49103)
3-chlorobenzoic acid (CHEBI:49410) is a monochlorobenzoic acid (CHEBI:51967)
3-chlorobenzoic acid (CHEBI:49410) is conjugate acid of 3-chlorobenzoate (CHEBI:19984)
Incoming 3-chlorobenzoate (CHEBI:19984) is conjugate base of 3-chlorobenzoic acid (CHEBI:49410)
IUPAC Name
3-chlorobenzoic acid
Synonym Source
m-chlorobenzoic acid NIST Chemistry WebBook
Manual Xrefs Databases
3BZ PDBeChem
CPD-3486 MetaCyc
HMDB0001544 HMDB
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Registry Numbers Types Sources
3664 Gmelin Registry Number Gmelin
535-80-8 CAS Registry Number NIST Chemistry WebBook
535-80-8 CAS Registry Number ChemIDplus
907218 Beilstein Registry Number Beilstein
907218 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
22805844 PubMed citation Europe PMC
24082747 PubMed citation Europe PMC
3107223 PubMed citation Europe PMC
IND44746242 Agricola citation Europe PMC
Last Modified
23 October 2015