Showing metabocard for 2,4-Dichlorophenol (BMDB0004811)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:34 UTC
Update Date2020-04-22 15:14:08 UTC
BMDB IDBMDB0004811
Secondary Accession Numbers
  • BMDB04811
Metabolite Identification
Common Name2,4-Dichlorophenol
Description2,4-Dichlorophenol belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 2,4-Dichlorophenol exists in all living species, ranging from bacteria to plants to humans. 2,4-Dichlorophenol 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-Dichlorophenol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,4-Dichlorophenol potassiumMeSH
2,4-Dichlorophenol, 14C-labeled CPDMeSH
2,4-Dichlorophenol sodiumMeSH
4,6-DichlorophenolMeSH
24-DichlorophenolChEMBL, HMDB
1,3-dichloro-4-HydroxybenzeneHMDB
2,4-dichloro-PhenolHMDB
2,4-DichlorophenateHMDB
2,4-Dichlorophenic acidHMDB
Chemical FormulaC6H4Cl2O
Average Molecular Weight163.001
Monoisotopic Molecular Weight161.963920164
IUPAC Name2,4-dichlorophenol
Traditional Name2,4-dichlorophenol
CAS Registry Number120-83-2
SMILES
OC1=CC=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChI KeyHFZWRUODUSTPEG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 4-chlorophenol
  • 2-chlorophenol
  • 2-halophenol
  • 4-halophenol
  • 1,3-dichlorobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.5 mg/mL at 20 °CNot Available
LogP3.06HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP3.14ALOGPS
logP2.88ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.44ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.65 m³·mol⁻¹ChemAxon
Polarizability14.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004811
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023422
KNApSAcK IDNot Available
Chemspider ID8140
KEGG Compound IDC02625
BioCyc ID24-DICHLOROPHENOL
BiGG IDNot Available
Wikipedia Link2,4-Dichlorophenol
METLIN ID7075
PubChem Compound8449
PDB IDNot Available
ChEBI ID16738
References
Synthesis ReferenceZiegler, Erich; Simmler, Inge. Acid condensation of 2,4-dichlorophenol with trioxymethylene. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1941), 74B 1871-9.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available