ChemFOnt: Showing chemical card for Acetic acid, (2,3,4-trichlorophenoxy)- (CFc000227442)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:30 UTC

Chemfont ID

CFc000227442

Molecule Identification

Common Name

Acetic acid, (2,3,4-trichlorophenoxy)-

Definition

Acetic acid, (2,3,4-trichlorophenoxy)- 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. Based on a literature review very few articles have been published on Acetic acid, (2,3,4-trichlorophenoxy)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₅Cl₃O₃

Average Molecular Weight

255.48

Monoisotopic Molecular Weight

253.9304271

IUPAC Name

2-(2,3,4-trichlorophenoxy)acetic acid

Traditional Name

2,3,4-trichlorophenoxyacetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H5Cl3O3/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)

InChI Key

QMSFHWZMMPPKIR-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

Not Available

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	0.12 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.11	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.56	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	53.02 m³·mol⁻¹	ChemAxon
Polarizability	21.34 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

HMDB0247907

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

129620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146986

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetic acid, (2,3,4-trichlorophenoxy)- (CFc000227442)

MOL for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

3D MOL for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

3D SDF for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

3D-SDF for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

PDB for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

3D PDB for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

SMILES for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

INCHI for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

Structure for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)

3D Structure for CFc000227442 (Acetic acid, (2,3,4-trichlorophenoxy)-)