Showing metabocard for 2,4-Dichlorophenoxyacetic acid (BMDB0096128)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:39 UTC
Update Date2020-04-22 18:56:14 UTC
BMDB IDBMDB0096128
Secondary Accession Numbers
  • BMDB96128
Metabolite Identification
Common Name2,4-Dichlorophenoxyacetic acid
Description2,4-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
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2,4-Dichlorphenoxy)essigsaeureChEBI
2,4-D acidChEBI
2,4-DichlorophenoxyacetateChEBI
2,4-DichlorphenoxyessigsaeureChEBI
Acide 2,4-dichloro phenoxyacetiqueChEBI
HedonalChEBI
TrinoxolChEBI
2,4-DKegg
(2, 4-Dichlorophenoxy)acetic acidHMDB
(2,4-Dichloor-fenoxy)-azijnzuurHMDB
(2,4-Dichlor-phenoxy)-essigsaeureHMDB
(2,4-Dichlorophenoxy)-acetic acidHMDB
(2,4-Dichlorophenoxy)acetic acidHMDB
(2,4-Dichlorophenoxy)acetic acid (acd/name 4.0)HMDB
(2,4-Dichlorophenyloxy)acetic acidHMDB
(2,4-Dichlorphenoxy)acetic acidHMDB
(2,4-Dichlorphenoxy)essigsaureHMDB
(Dichlorophenoxy)acetic acidHMDB
2,4-D MecopropHMDB
2,4-Dichlorophenoxyethanoic acidHMDB
2,4-DichlorphenoxyessigsaureHMDB
2,4-Dwuchlorofenoksyoctowy kwasHMDB
Acido(2,4-dicloro-fenossi)-aceticoHMDB
Acme amine 4HMDB
Acme butyl ester 4HMDB
Acme LV 4HMDB
AgrotectHMDB
AmidoxHMDB
Aminopielik 50SlHMDB
AmoxoneHMDB
Aqua-kleenHMDB
Atlas DHMDB
b-SelektononHMDB
Barrage HFHMDB
Brush-rhapHMDB
Chipco turf herbicide DHMDB
Chipco turf herbicide quot dquotHMDB
ChloroxoneHMDB
Crop riderHMDB
CrotilinHMDB
DacamineHMDB
Debroussaillant 600HMDB
DecamineHMDB
Ded-weedHMDB
Ded-weed LV-69HMDB
DesormoneHMDB
DezormonHMDB
DiclordonHMDB
DicopurHMDB
DicotoxHMDB
DinoxolHMDB
DMA-4HMDB
DormoneHMDB
Emulsamine BKHMDB
Emulsamine e-3HMDB
Envert 171HMDB
Envert DTHMDB
EsteronHMDB
Esteron 44 weed killerHMDB
Esteron 76 beHMDB
Esteron 99HMDB
Esteron 99 concentrateHMDB
Esteron brush killerHMDB
EsteroneHMDB
Esterone fourHMDB
EstoneHMDB
FarmcoHMDB
FernestaHMDB
FernimineHMDB
FernoxoneHMDB
FerxoneHMDB
Foredex 75HMDB
Formula 40HMDB
Hedonal (the herbicide)HMDB
Hedonal, herbicideHMDB
HerbidalHMDB
HuraganHMDB
IpanerHMDB
KrotilineHMDB
Kwas 2,4-dwuchlorofenoksyoctowyHMDB
Kwasu 2,4-dwuchlorofenoksyoctowegoHMDB
Kyselina 2,4-dichlorfenoxyoctovaHMDB
Lawn-keepHMDB
MacrondrayHMDB
MiracleHMDB
MonosanHMDB
Mota maskrosHMDB
MoxoneHMDB
NetagroneHMDB
Netagrone 600HMDB
PennamineHMDB
Pennamine DHMDB
PhenoxHMDB
PielikHMDB
PlanotoxHMDB
PlantgardHMDB
RCRA waste number u240HMDB
RhodiaHMDB
SalvoHMDB
SpontoxHMDB
Spritz-hormin/2,4-DHMDB
Spritz-hormit/2,4-DHMDB
Super D weedoneHMDB
Superormone concentreHMDB
Tiller SHMDB
TransamineHMDB
TributonHMDB
UnisoHMDB
VergemasterHMDB
VertonHMDB
Verton 2-DHMDB
Verton 2DHMDB
Verton DHMDB
Vertron 2DHMDB
Vidon 638HMDB
Visko-rhapHMDB
Visko-rhap low drift herbicidesHMDB
Visko-rhap low volatile 4lHMDB
Weed toxHMDB
Weed-ag-barHMDB
Weed-b-gonHMDB
Weed-rhapHMDB
WeedarHMDB
Weedar-64HMDB
WeedatulHMDB
Weedez wonder barHMDB
WeedoneHMDB
Weedone LV4HMDB
WeedtrolHMDB
2,4-Dichlorophenoxyacetic acid, potassium saltHMDB
2,4-Dichlorophenoxyacetic acid, ammonium saltHMDB
2,4-Dichlorophenoxyacetic acid, lithium saltHMDB
2,4-Dichlorophenoxyacetic acid, sodium saltHMDB
2,4 Dichlorophenoxyacetic acidHMDB
2,4-Dichlorophenoxyacetic acidChEBI
Chemical FormulaC8H6Cl2O3
Average Molecular Weight221.037
Monoisotopic Molecular Weight219.969399472
IUPAC Name2-(2,4-dichlorophenoxy)acetic acid
Traditional Namerhodia
CAS Registry NumberNot 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 KeyOVSKIKFHRZPJSS-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentChlorophenoxyacetates
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.82ALOGPS
logP2.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.22 m³·mol⁻¹ChemAxon
Polarizability19.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-008c-5930000000-9e18343a9f7af8f4a0e7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9220000000-a032ac9bac05d35c0263View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-c5992eb4929bea0caa6fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0920000000-3876fd4c2b58b792ae17View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-f62223c14a643777c106View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-d29595def934a65b4542View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-d18ea65f7c9d27efe5a0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-12b2f23aca41aae72df5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03k9-1900000000-a0b74f1e7d9731547b09View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0910000000-43f63558efefe96b63aeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-be8426feb3ff30050b90View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-8d1371b31d25aec0cee0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-1256ac189274e190c88cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-47d5448d947385bed9c7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03k9-1900000000-4ec7a7637e246c888d26View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-03di-0900000000-c301b58f9c0c131183b2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03di-0900000000-6e3b873d7e2075a6278cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-03k9-1900000000-4ec7a7637e246c888d26View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-03di-0900000000-918b0eab0ce642175a9fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-03di-0910000000-929b2d2c324a765328bdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-03di-0900000000-47d5448d947385bed9c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-65c3456a76900ddcdf95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0090000000-a8795ac49517985dafc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3930000000-16586343387743da8ed4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-fb5ffe9f68edbfbd545dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0390000000-c164f3f3990c2d027cdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fkc-3930000000-173e8bfc603e92ae9c83View in MoNA
MSMass Spectrum (Electron Ionization)splash10-03di-2920000000-124d727a3888770108bfView in MoNA
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 15.09 MHz, DMSO-d6, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041797
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111663
KNApSAcK IDNot Available
Chemspider ID1441
KEGG Compound IDC03664
BioCyc IDCPD-9009
BiGG IDNot Available
Wikipedia Link2,4-Dichlorophenoxyacetic_acid
METLIN IDNot Available
PubChem Compound1486
PDB IDCFA
ChEBI ID28854
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available