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Record Information
Version4.0
Creation Date2012-09-11 17:48:01 UTC
Update Date2017-09-27 08:29:25 UTC
HMDB IDHMDB0032127
Secondary Accession Numbers
  • HMDB32127
Metabolite Identification
Common NameClofenotane
DescriptionInsecticide. Clofenotane is a major component of commercial DDT (other names *Gespan*, *Gesarol*, *Geverol*, *Chlorophenotane*). Use banned or discouraged in many countrie
Structure
Thumb
Synonyms
ValueSource
1,1'-(2,2,2-Trichloroethylidene)bis[4-chlorobenzene]ChEBI
1,1,1-trichloro-2,2-Bis(4-chlorophenyl)ethaneChEBI
1,1,1-trichloro-2,2-Bis-(4'-chlorophenyl)ethaneChEBI
1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethaneChEBI
4,4'-DDTChEBI
alpha,alpha-Bis(P-chlorophenyl)-beta,beta,beta-trichlorethaneChEBI
DichlorodiphenyltrichloroethaneChEBI
P,P'-DDTChEBI
P,P'-dichlorodiphenyltrichloroethaneChEBI
a,a-Bis(P-chlorophenyl)-b,b,b-trichlorethaneGenerator
α,α-bis(P-chlorophenyl)-β,β,β-trichlorethaneGenerator
1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene)HMDB
1,1'-(2,2,2-Trichloroethylidene)bis(4-chloro)-benzeneHMDB
1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene), 9ciHMDB
1,1,1-trichloro-2,2-Bis(4,4'-dichlorodiphenyl)ethaneHMDB
1,1,1-trichloro-2,2-Bis(4-chlorophenyl)-ethaneHMDB
1,1,1-trichloro-2,2-Bis(P-chlorophenyl)-ethaneHMDB
1,1,1-trichloro-2,2-Bis(P-chlorophenyl)ethaneHMDB
1,1,1-trichloro-2,2-Di(4-chlorophenyl)-ethaneHMDB
1,1,1-trichloro-2-2-Bis(4-chlorophenyl)ethaneHMDB
1,1,1-Trichlorobis(chlorophenyl)ethaneHMDB
1,1-Bis(P-chlorophenyl)-2,2,2-trichioroethaneHMDB
1,1-Bis-(P-chlorophenyl)-2,2,2-trichloroethaneHMDB
1-chloro-4-[2,2,2-trichloro-1-(4-Chlorophenyl)ethyl]benzeneHMDB
2,2,2-trichloro-1,1-Bis(4-chlorophenyl)ethaneHMDB
2,2,2-trichloro-1,1-Bis(P-chlorophenyl)-ethaneHMDB
2,2,2-Trichlorobis(4-chlorophenyl)ethaneHMDB
2,2-Bis(P-chlorophenyl)-1,1,1-trichloroethaneHMDB
Bis(P-chlorophenyl)-2,2,2-trichloroethaneHMDB
ChlofenotanHMDB
ChlorophenothaneHMDB
ChlorphenotaneHMDB
DDTHMDB
Dicophane, banHMDB
DiphenyltrichloroethaneHMDB
P,P'-DDT, bsiHMDB
ZeidaneHMDB
ZerdaneHMDB
ZithiolHMDB
TbisC-ethaneMeSH
BenzochlorylMeSH
P',p'-DDTMeSH
4,4' DichlorodiphenyltrichloroethaneMeSH
4,4' DDTMeSH
4,4'-DichlorodiphenyltrichloroethaneMeSH
TbisC ethaneMeSH
Chemical FormulaC14H9Cl5
Average Molecular Weight354.486
Monoisotopic Molecular Weight351.914688823
IUPAC Name1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
Traditional Namedetox
CAS Registry Number50-29-3
SMILES
ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
InChI KeyYVGGHNCTFXOJCH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

Source:

Route of exposure:

  Enteral:

Role

Industrial application:

  Pharmaceutical industry:

Indirect biological role:

Physiological effect

Health effect:

  Health condition:

    Nervous system disorders:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point108.5 - 109 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.5e-06 mg/mL at 25 °CNot Available
LogP6.91Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.5e-06 g/LALOGPS
logP6.29ALOGPS
logP6.46ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.32 m³·mol⁻¹ChemAxon
Polarizability32.28 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-Bsplash10-000i-3390000000-676266969a9e4afcfeb3View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-000i-4590000000-8e90af62825794d4ed32View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-000i-0390000000-a23b93b08974f28c17eaView in MoNA
GC-MSGC-MS Spectrum - GC-EI-Qsplash10-000i-2690000000-56d8c5298b5593a66540View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-e4d354c1abce5df3562fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-5eec9abfcedc700c1772View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0019000000-c51586281a4bc626b427View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-9ede63c6934bd954c6faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-1339aaa8050c984b8945View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0009000000-80a4d52beed84a9206f1View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-2590000000-25fc1b81a71c7822ba39View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008850
KNApSAcK IDNot Available
Chemspider ID2928
KEGG Compound IDC04623
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3036
PDB IDNot Available
ChEBI ID16130
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .