Record Information
Version1.0
Creation date2010-04-08 22:08:17 UTC
Update date2015-07-20 22:26:38 UTC
Primary IDFDB008850
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameClofenotane
DescriptionClofenotane, also known as 4,4'-DDT or chlorophenothane, 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. Clofenotane is possibly neutral. Clofenotane is a potentially toxic compound.
CAS Number50-29-3
Structure
Thumb
Synonyms
SynonymSource
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
DichlorojiphinyltrichloroethaneKegg
DDTKegg
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
Dicophane, banHMDB
DiphenyltrichloroethaneHMDB
p,P'-DDT, bsiHMDB
ZeidaneHMDB
ZerdaneHMDB
ZithiolHMDB
TbisC-ethaneHMDB
BenzochlorylHMDB
P',p'-DDTHMDB
4,4' DichlorodiphenyltrichloroethaneHMDB
4,4' DDTHMDB
4,4'-DichlorodiphenyltrichloroethaneHMDB
TbisC ethaneHMDB
ClofenotaneChEBI
1,1-bis(p-Chlorophenyl)-2,2,2-trichIoroethanebiospider
1,1,1-trichloro-2-2-bis(4-chlorophenyl)ethanebiospider
1,1,1-Trichloro-2,2-bis(P-chlorophenyl)-ethaneHMDB
1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-chlorobenzene)biospider
1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene), 9CIdb_source
2,2,2-Trichloro-1,1-bis(P-chlorophenyl)-ethaneHMDB
2,2,2-trichlorobis(4-chlorophenyl)ethanebiospider
a,a-Bis(P-chlorophenyl)-b,b,b-trichlorethaneGenerator
alpha,alpha-Bis(P-chlorophenyl)-beta,beta,beta-trichlorethaneChEBI
Benzene, 1,1'-(2,2,2-trichloroethylidene)bis(4-chloro)-biospider
Dicophane, BANdb_source
Ethane, 1,1,1-trichloro-2,2-bis(4-chlorophenyl)-biospider
Ethane, 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)-biospider
Ethane, 2,2,2-trichloro-1,1-bis(p-chlorophenyl)-biospider
P,P'-ddtChEBI
p,p'-DDT, BSIdb_source
P,P'-dichlorodiphenyltrichloroethaneChEBI
α,α-bis(P-chlorophenyl)-β,β,β-trichlorethaneGenerator
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
Chemical FormulaC14H9Cl5
IUPAC name1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
InChI IdentifierInChI=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
Isomeric SMILESClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl
Average Molecular Weight354.486
Monoisotopic Molecular Weight351.914688823
Classification
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
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Role

Indirect biological role:

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.44%; H 2.56%; Cl 50.01%DFC
Melting PointMp 108.5-109°DFC
Boiling PointNot Available
Experimental Water Solubility5.5e-06 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP6.91HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3390000000-676266969a9e4afcfeb3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4590000000-8e90af62825794d4ed32JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-0390000000-a23b93b08974f28c17eaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-000i-2690000000-56d8c5298b5593a66540JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3390000000-676266969a9e4afcfeb3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4590000000-8e90af62825794d4ed32JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-0390000000-a23b93b08974f28c17eaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-000i-2690000000-56d8c5298b5593a66540JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2391000000-465776e134f2d14e4200JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-e4d354c1abce5df3562fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-5eec9abfcedc700c1772JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0019000000-c51586281a4bc626b427JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-9ede63c6934bd954c6faJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-1339aaa8050c984b8945JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0009000000-80a4d52beed84a9206f1JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-000i-2590000000-25fc1b81a71c7822ba39JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID2928
ChEMBL IDCHEMBL416898
KEGG Compound IDC04623
Pubchem Compound ID3036
Pubchem Substance IDNot Available
ChEBI ID16130
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32127
CRC / DFC (Dictionary of Food Compounds) IDDZH25-R:DZH25-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference