ChemFOnt: Showing chemical card for 4-Chlorophenoxyacetic acid (CFc000225935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:46 UTC

Chemfont ID

CFc000225935

Molecule Identification

Common Name

4-Chlorophenoxyacetic acid

Definition

(4-chlorophenoxy)acetic acid, also known as 4-CPA or 4-chlorphenoxyessigsaeure, belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring (4-chlorophenoxy)acetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (4-chlorophenoxy)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(p-Chlorophenoxy)acetic acid	ChEBI
4-Chlorophenoxyacetate	ChEBI
4-Chlorophenoxyacetic acid	ChEBI
4-Chlorphenoxyessigsaeure	ChEBI
4-CPA	ChEBI
Para-chlorophenoxyacetic acid	ChEBI
(p-Chlorophenoxy)acetate	Generator
Para-chlorophenoxyacetate	Generator
(4-Chlorophenoxy)acetate	Generator
4-Chlorophenoxyacetic acid, sodium salt	MeSH
4-Chlorophenoxyacetic acid, ammonium salt	MeSH
4-Chlorophenoxyacetic acid, potassium salt	MeSH
P-Chlorophenoxyacetic acid	MeSH

Chemical Formula

C₈H₇ClO₃

Average Molecular Weight

186.59

Monoisotopic Molecular Weight

186.0083718

IUPAC Name

2-(4-chlorophenoxy)acetic acid

Traditional Name

sure-set

CAS Registry Number

122-88-3

SMILES

OC(=O)COC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

InChI Key

SODPIMGUZLOIPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Chlorophenoxyacetates

Alternative Parents

Substituents

Chlorophenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Organochloride
Hydrocarbon derivative
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:1808 )
chlorophenoxyacetic acid (CHEBI:1808 )
Auxins (C07088 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.73 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.41 m³·mol⁻¹	ChemAxon
Polarizability	17.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24438

KEGG Compound ID

C07088

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Chlorophenoxyacetic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

1808

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Chlorophenoxyacetic acid (CFc000225935)

MOL for CFc000225935 (4-Chlorophenoxyacetic acid)

3D MOL for CFc000225935 (4-Chlorophenoxyacetic acid)

3D SDF for CFc000225935 (4-Chlorophenoxyacetic acid)

3D-SDF for CFc000225935 (4-Chlorophenoxyacetic acid)

PDB for CFc000225935 (4-Chlorophenoxyacetic acid)

3D PDB for CFc000225935 (4-Chlorophenoxyacetic acid)

SMILES for CFc000225935 (4-Chlorophenoxyacetic acid)

INCHI for CFc000225935 (4-Chlorophenoxyacetic acid)

Structure for CFc000225935 (4-Chlorophenoxyacetic acid)

3D Structure for CFc000225935 (4-Chlorophenoxyacetic acid)