ChemFOnt: Showing chemical card for 3,4-Dichlorophenoxyacetic acid (CFc000225564)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:04 UTC

Chemfont ID

CFc000225564

Molecule Identification

Common Name

3,4-Dichlorophenoxyacetic acid

Definition

3,4-Dichlorophenoxyacetic acid, also known as 3,4-DA, 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 a significant number of articles have been published on 3,4-Dichlorophenoxyacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-DA	ChEBI
3,4-Dichlorophenoxyacetate	Generator
2-(3,4-Dichlorophenoxy)acetic acid	HMDB

Chemical Formula

C₈H₆Cl₂O₃

Average Molecular Weight

221.03

Monoisotopic Molecular Weight

219.9693995

IUPAC Name

2-(3,4-dichlorophenoxy)acetic acid

Traditional Name

3,4-dichlorophenoxyacetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)

InChI Key

SNYRXHULAWEECU-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
1,2-dichlorobenzene
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organochloride
Organohalogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

chlorophenoxyacetic acid (CHEBI:393747 )

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	0.54 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.8	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	48.22 m³·mol⁻¹	ChemAxon
Polarizability	19.37 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

HMDB0246028

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11495

PDB ID

Not Available

ChEBI ID

393747

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Dichlorophenoxyacetic acid (CFc000225564)

MOL for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

3D MOL for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

3D SDF for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

3D-SDF for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

PDB for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

3D PDB for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

SMILES for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

INCHI for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

Structure for CFc000225564 (3,4-Dichlorophenoxyacetic acid)

3D Structure for CFc000225564 (3,4-Dichlorophenoxyacetic acid)