ChemFOnt: Showing chemical card for Acetic acid, chloro-, 2,4,5-trichlorophenyl ester (CFc000231130)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:15 UTC

Chemfont ID

CFc000231130

Molecule Identification

Common Name

Acetic acid, chloro-, 2,4,5-trichlorophenyl ester

Definition

2,4,5-trichlorophenyl 2-chloroacetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on 2,4,5-trichlorophenyl 2-chloroacetate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,5-Trichlorophenyl 2-chloroacetic acid	Generator
Acetate, chloro-, 2,4,5-trichlorophenyl ester	Generator

Chemical Formula

C₈H₄Cl₄O₂

Average Molecular Weight

273.92

Monoisotopic Molecular Weight

271.8965402

IUPAC Name

2,4,5-trichlorophenyl 2-chloroacetate

Traditional Name

2,4,5-trichlorophenyl chloroacetate

CAS Registry Number

Not Available

SMILES

ClCC(=O)OC1=CC(Cl)=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C8H4Cl4O2/c9-3-8(13)14-7-2-5(11)4(10)1-6(7)12/h1-2H,3H2

InChI Key

HERRLRXZMJPBFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Alpha-halocarboxylic acid derivative
Alpha-halocarboxylic acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organohalogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organochloride
Organooxygen compound
Hydrocarbon derivative
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	0.0029 g/L	ALOGPS
logP	4.3	ALOGPS
logP	3.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.36 m³·mol⁻¹	ChemAxon
Polarizability	22.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0251598

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acetic acid, chloro-, 2,4,5-trichlorophenyl ester (CFc000231130)

MOL for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

3D MOL for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

3D SDF for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

3D-SDF for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

PDB for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

3D PDB for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

SMILES for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

INCHI for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

Structure for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)

3D Structure for CFc000231130 (Acetic acid, chloro-, 2,4,5-trichlorophenyl ester)