Bovine Metabolome Database: Showing metabocard for 2,4-Dichlorophenoxyacetic acid (BMDB0096128)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:01:39 UTC

Update Date

2020-04-22 18:56:14 UTC

BMDB ID

BMDB0096128

Secondary Accession Numbers

BMDB96128

Metabolite Identification

Common Name

2,4-Dichlorophenoxyacetic acid

Description

2,4-Dichlorophenoxyacetic acid, also known as (2,4-dichlorphenoxy)essigsaeure or esteron, 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. 2,4-Dichlorophenoxyacetic acid exists in all living organisms, ranging from bacteria to humans. 2,4-Dichlorophenoxyacetic acid is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 2,4-Dichlorophenoxyacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2,4-Dichlorphenoxy)essigsaeure	ChEBI
2,4-D acid	ChEBI
2,4-Dichlorophenoxyacetate	ChEBI
2,4-Dichlorphenoxyessigsaeure	ChEBI
Acide 2,4-dichloro phenoxyacetique	ChEBI
Hedonal	ChEBI
Trinoxol	ChEBI
2,4-D	Kegg
(2, 4-Dichlorophenoxy)acetic acid	HMDB
(2,4-Dichloor-fenoxy)-azijnzuur	HMDB
(2,4-Dichlor-phenoxy)-essigsaeure	HMDB
(2,4-Dichlorophenoxy)-acetic acid	HMDB
(2,4-Dichlorophenoxy)acetic acid	HMDB
(2,4-Dichlorophenoxy)acetic acid (acd/name 4.0)	HMDB
(2,4-Dichlorophenyloxy)acetic acid	HMDB
(2,4-Dichlorphenoxy)acetic acid	HMDB
(2,4-Dichlorphenoxy)essigsaure	HMDB
(Dichlorophenoxy)acetic acid	HMDB
2,4-D Mecoprop	HMDB
2,4-Dichlorophenoxyethanoic acid	HMDB
2,4-Dichlorphenoxyessigsaure	HMDB
2,4-Dwuchlorofenoksyoctowy kwas	HMDB
Acido(2,4-dicloro-fenossi)-acetico	HMDB
Acme amine 4	HMDB
Acme butyl ester 4	HMDB
Acme LV 4	HMDB
Agrotect	HMDB
Amidox	HMDB
Aminopielik 50Sl	HMDB
Amoxone	HMDB
Aqua-kleen	HMDB
Atlas D	HMDB
b-Selektonon	HMDB
Barrage HF	HMDB
Brush-rhap	HMDB
Chipco turf herbicide D	HMDB
Chipco turf herbicide quot dquot	HMDB
Chloroxone	HMDB
Crop rider	HMDB
Crotilin	HMDB
Dacamine	HMDB
Debroussaillant 600	HMDB
Decamine	HMDB
Ded-weed	HMDB
Ded-weed LV-69	HMDB
Desormone	HMDB
Dezormon	HMDB
Diclordon	HMDB
Dicopur	HMDB
Dicotox	HMDB
Dinoxol	HMDB
DMA-4	HMDB
Dormone	HMDB
Emulsamine BK	HMDB
Emulsamine e-3	HMDB
Envert 171	HMDB
Envert DT	HMDB
Esteron	HMDB
Esteron 44 weed killer	HMDB
Esteron 76 be	HMDB
Esteron 99	HMDB
Esteron 99 concentrate	HMDB
Esteron brush killer	HMDB
Esterone	HMDB
Esterone four	HMDB
Estone	HMDB
Farmco	HMDB
Fernesta	HMDB
Fernimine	HMDB
Fernoxone	HMDB
Ferxone	HMDB
Foredex 75	HMDB
Formula 40	HMDB
Hedonal (the herbicide)	HMDB
Hedonal, herbicide	HMDB
Herbidal	HMDB
Huragan	HMDB
Ipaner	HMDB
Krotiline	HMDB
Kwas 2,4-dwuchlorofenoksyoctowy	HMDB
Kwasu 2,4-dwuchlorofenoksyoctowego	HMDB
Kyselina 2,4-dichlorfenoxyoctova	HMDB
Lawn-keep	HMDB
Macrondray	HMDB
Miracle	HMDB
Monosan	HMDB
Mota maskros	HMDB
Moxone	HMDB
Netagrone	HMDB
Netagrone 600	HMDB
Pennamine	HMDB
Pennamine D	HMDB
Phenox	HMDB
Pielik	HMDB
Planotox	HMDB
Plantgard	HMDB
RCRA waste number u240	HMDB
Rhodia	HMDB
Salvo	HMDB
Spontox	HMDB
Spritz-hormin/2,4-D	HMDB
Spritz-hormit/2,4-D	HMDB
Super D weedone	HMDB
Superormone concentre	HMDB
Tiller S	HMDB
Transamine	HMDB
Tributon	HMDB
Uniso	HMDB
Vergemaster	HMDB
Verton	HMDB
Verton 2-D	HMDB
Verton 2D	HMDB
Verton D	HMDB
Vertron 2D	HMDB
Vidon 638	HMDB
Visko-rhap	HMDB
Visko-rhap low drift herbicides	HMDB
Visko-rhap low volatile 4l	HMDB
Weed tox	HMDB
Weed-ag-bar	HMDB
Weed-b-gon	HMDB
Weed-rhap	HMDB
Weedar	HMDB
Weedar-64	HMDB
Weedatul	HMDB
Weedez wonder bar	HMDB
Weedone	HMDB
Weedone LV4	HMDB
Weedtrol	HMDB
2,4-Dichlorophenoxyacetic acid, potassium salt	HMDB
2,4-Dichlorophenoxyacetic acid, ammonium salt	HMDB
2,4-Dichlorophenoxyacetic acid, lithium salt	HMDB
2,4-Dichlorophenoxyacetic acid, sodium salt	HMDB
2,4 Dichlorophenoxyacetic acid	HMDB
2,4-Dichlorophenoxyacetic acid	ChEBI

Chemical Formula

C₈H₆Cl₂O₃

Average Molecular Weight

221.037

Monoisotopic Molecular Weight

219.969399472

IUPAC Name

2-(2,4-dichlorophenoxy)acetic acid

Traditional Name

rhodia

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

OVSKIKFHRZPJSS-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
1,3-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

dichlorobenzene (CHEBI:28854 )
chlorophenoxyacetic acid (CHEBI:28854 )
Phenoxy herbicides (C03664 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.82	ALOGPS
logP	2.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.81	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	19.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon