4-chlorobenzoic acid (CHEBI:30747)

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CHEBI:30747 - 4-chlorobenzoic acid

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ChEBI Name	4-chlorobenzoic acid

ChEBI ID	CHEBI:30747

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

Supplier Information	ChemicalBook:CB5482423, eMolecules:480990, ZINC000000156865

Download	Molfile XML SDF

more structures >>

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15 15 0 0 0 0 999 V2000

-2.1609 -3.1619 0.6626 Cl 0 0 0 0 0 0 0 0 0 0 0 0

-1.1965 -1.7201 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.8090 -0.4795 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0488 0.6687 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0

0.1841 -1.8168 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9555 -0.6767 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3429 0.5776 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1633 1.8043 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0

2.5055 1.7135 0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0

0.6278 2.8943 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.8853 -0.4102 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5283 1.6360 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0

0.6572 -2.7881 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0308 -0.7526 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0

3.0427 2.5166 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

2 3 4 0 0 0 0

2 5 4 0 0 0 0

3 4 4 0 0 0 0

3 11 1 0 0 0 0

4 7 4 0 0 0 0

4 12 1 0 0 0 0

5 6 4 0 0 0 0

5 13 1 0 0 0 0

6 7 4 0 0 0 0

6 14 1 0 0 0 0

7 8 1 0 0 0 0

8 9 1 0 0 0 0

8 10 2 0 0 0 0

9 15 1 0 0 0 0

M END): 17 ms

reading 15 atoms

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Formula

C7H5ClO2

Net Charge

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)

InChIKey

XRHGYUZYPHTUJZ-UHFFFAOYSA-N

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.

View more via ChEBI Ontology

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)

IUPAC Name

4-chlorobenzoic acid

Synonyms	Sources
4-CHLORO-BENZOIC ACID	PDBeChem
4-Chlorobenzoic acid	KEGG COMPOUND
p-chlorbenzoic acid	NIST Chemistry WebBook
p-chlorobenzoic acid	NIST Chemistry WebBook

Manual Xrefs	Databases
174	PDBeChem
C02370	KEGG COMPOUND
CPD-615	MetaCyc
DB03728	DrugBank
View more database links

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

Citations

Chang YC, Takada K, Choi D, Toyama T, Sawada K, Kikuchi S (2013)
Isolation of biphenyl and polychlorinated biphenyl-degrading bacteria and their degradation pathway.
Applied biochemistry and biotechnology 170, 381-398 [PubMed:23529656]
[show Abstract]

Vrchotová B, Lovecká P, Dražková M, Macková M, Macek T (2013)
Influence of root exudates on the bacterial degradation of chlorobenzoic acids.
TheScientificWorldJournal 2013, 872026 [PubMed:24222753]
[show Abstract]

Xiao P, Mori T, Kamei I, Kondo R (2011)
A novel metabolic pathway for biodegradation of DDT by the white rot fungi, Phlebia lindtneri and Phlebia brevispora.
Biodegradation 22, 859-867 [PubMed:21184141]
[show Abstract]

Nguyen AT, Sato Y, Iwasaki T, Miyauchi K, Tokuda M, Kasai D, Masai E, Fukuda M (2011)
Characterization of the 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene (DDE) degradation system in Janibacter sp. TYM3221.
Enzyme and microbial technology 49, 532-539 [PubMed:22142728]
[show Abstract]

He Y, Grieser F, Ashokkumar M (2011)
Kinetics and mechanism for the sonophotocatalytic degradation of p-chlorobenzoic acid.
The journal of physical chemistry. A 115, 6582-6588 [PubMed:21595458]
[show Abstract]

Last Modified

23 January 2014

CHEBI:30747 - 4-chlorobenzoic acid

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