Showing metabocard for o,p′-DDE (BMDB0063611)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:33:19 UTC
Update Date2020-06-04 18:57:46 UTC
BMDB IDBMDB0063611
Secondary Accession Numbers
  • BMDB63611
Metabolite Identification
Common Nameo,p′-DDE
Description1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene, also known as 1,1-dichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethylene or 2,4'-dde, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1-Dichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethyleneKegg
2,4'-DDEKegg
O,P'-ddeKegg
2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroetheneMeSH
1-Chloro-2-(2,2-dichloro-1-(4-chlorophenyl)vinyl)benzeneMeSH
Chemical FormulaC14H8Cl4
Average Molecular Weight318.02
Monoisotopic Molecular Weight315.9380111
IUPAC Name1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
Traditional Name1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
CAS Registry Number3424-82-6
SMILES
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl
InChI Identifier
InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H
InChI KeyZDYJWDIWLRZXDB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Ketene acetal or derivatives
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP6.44ALOGPS
logP6.11ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity99.31 m³·mol⁻¹ChemAxon
Polarizability30.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-0b091b09ac6c6d25a3acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-0b091b09ac6c6d25a3acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0059000000-d632ccf2eb2e558977e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-71fa56931a72ac866267View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0019000000-15ca5b851ceb6a12a106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fwc-3291000000-5aab704549f524b2a1e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-2ea30235bcd3399b2078View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-f0dc9c82c3a99d811ecaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3198000000-4bd6027ac1fd419248d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-e79107c176e5cc237cb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0039000000-98fdf23972e3980a963bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-0090000000-446f64e2505bb2d34f6aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified0.00472 +/- 0.00629 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0304638
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID215802
KEGG Compound IDC14133
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sharma HR, Kaushik A, Kaushik CP: Pesticide residues in bovine milk from a predominantly agricultural state of Haryana, India. Environ Monit Assess. 2007 Jun;129(1-3):349-57. doi: 10.1007/s10661-006-9368-5. Epub 2006 Dec 16. [PubMed:17180431 ]