DDMU [1-Chloro-2,2-bis(4'-chlorophenyl)ethylene] (CHEM008224)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:41:08 UTC
Update Date2016-11-09 01:13:45 UTC
Accession NumberCHEM008224
Identification
Common NameDDMU [1-Chloro-2,2-bis(4'-chlorophenyl)ethylene]
ClassSmall Molecule
DescriptionA chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1-Bis(4-chlorophenyl)-2-chloroethyleneChEBI
1,1-Bis(p-chlorophenyl)-2-chloroetheneChEBI
1,1-Bis(p-chlorophenyl)-2-chloroethyleneChEBI
1-Chloro-2,2-bis(p-chlorophenyl)ethyleneChEBI
2,2-Bis(4-chlorophenyl)-1-chloroethyleneChEBI
2,2-Bis(p-chlorophenyl)-1-chloroethyleneChEBI
4,4'-DDMUChEBI
DDMUChEBI
1,1-Dichloro-2,2-bis(p-chlorophenyl)ethyleneMeSH
DDEMeSH
DDXMeSH
Dichlorodiphenyl dichloroethyleneMeSH
Dichloroethylene, dichlorodiphenylMeSH
p,P'-ddeMeSH
p,p-DichlorodiphenyldichloroethyleneMeSH
Chemical FormulaC14H9Cl3
Average Molecular Mass283.580 g/mol
Monoisotopic Mass281.977 g/mol
CAS Registry Number1022-22-6
IUPAC Name1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethenyl]benzene
Traditional NameTDEE
SMILESClC=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
InChI IdentifierInChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H
InChI KeyLNKQQZFLNUVWQQ-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
  • Styrene
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00011 g/LALOGPS
logP6.04ALOGPS
logP5.67ChemAxon
logS-6.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity83.71 m³·mol⁻¹ChemAxon
Polarizability28.48 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-0190000000-2c3394f3ee1701330e94Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-3d7f09dd5e6f1da345ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-8eac035433437ddc6d8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-1950000000-e230aeaf26d2c236e4a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-9cc9e0b22de9971e326aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-9aa046cd089b5258e078Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0940000000-38c18c0785d1f847193dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-347bcd33c858233787edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0090000000-04809db950e115d78e0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0190000000-825b839f461d341cb1f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-8e4db2f8999b4f14896fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-8e4db2f8999b4f14896fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-1590000000-92d4e68c2646a0e54454Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0250897
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID88946
ChEBI ID27454
PubChem Compound ID98491
Kegg Compound IDC06637
YMDB IDNot Available
ECMDB IDM2MDB004883
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21792584
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23146667