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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9600000000-4fa477756aa23b7adcc6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9600000000-4fa477756aa23b7adcc6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2900000000-381e6453036090021608View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9740000000-cebcdb789d84c6207e03View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-0900000000-f54ce3be94c6da8704e5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9500000000-d8e24612e2f3f051febfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9000000000-95735b217c7349767bf6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (VARIAN MAT-44) , Positivesplash10-03di-9600000000-4fa477756aa23b7adcc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03di-0900000000-94ffb74b937db7fcfcaaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-001i-9300000000-ee63363c23d6239dcef6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0229-0900000000-4d6568956b7f0b03bf64View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-9200000000-06071826a250ba526614View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-001i-9100000000-7d698141859118d00773View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-9500000000-e35d2e99fffd2ed1cb3bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-62d63d30b88cc774b378View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-001i-9100000000-728df1b61fb336defed0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-001i-9100000000-a07532c1fc37fb84219bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-03di-0900000000-f970dd58417ca36c4e38View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-03di-0900000000-748a1d95a636ff7b4bf8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-00di-2900000000-95fe1a59f9c6add13029View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-00dr-8900000000-c1b5887150f618215887View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-03ki-5900000000-fd43e6e802b61b3b3440View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-001r-9000000000-5f091b1cd46578f4f17dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-3ca52610ea3d01148575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-50870879fea8dd32af55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0900000000-74b84ace3e15b790e691View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ed1f169a0b551f0c1b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-ed1f169a0b551f0c1b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3900000000-6781704e02cfe0c0c2ebView in MoNA
MSMass Spectrum (Electron Ionization)splash10-03di-7900000000-cb2b5b10e5e1f6220386View in MoNA
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, benzene, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, benzene, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, 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 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