Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:01 UTC
Update Date2022-03-07 02:53:15 UTC
HMDB IDHMDB0032127
Secondary Accession Numbers
  • HMDB32127
Metabolite Identification
Common NameClofenotane
DescriptionClofenotane, also known as 4,4'-DDT, 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 found, on average, in the highest concentration within milk (cow). This could make clofenotane a potential biomarker for the consumption of these foods. Clofenotane is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Clofenotane.
Structure
Data?1563862223
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
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, MeSH
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, MeSH
ChlorphenotaneHMDB
Dicophane, banHMDB
DiphenyltrichloroethaneHMDB
P,P'-DDT, bsiHMDB
ZeidaneHMDB
ZerdaneHMDB
ZithiolHMDB
TbisC-ethaneMeSH, HMDB
BenzochlorylMeSH, HMDB
P',p'-DDTMeSH, HMDB
4,4' DichlorodiphenyltrichloroethaneMeSH, HMDB
4,4' DDTMeSH, HMDB
4,4'-DichlorodiphenyltrichloroethaneMeSH, HMDB
TbisC ethaneMeSH, HMDB
ClofenotaneChEBI
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
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
Disposition

Source

Physical Properties
StateSolid
Experimental Molecular 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
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+171.02230932474
DeepCCS[M-H]-168.66430932474
DeepCCS[M-2H]-201.5530932474
DeepCCS[M+Na]+177.11530932474
AllCCS[M+H]+165.932859911
AllCCS[M+H-H2O]+162.832859911
AllCCS[M+NH4]+168.932859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-145.232859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-143.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClofenotaneClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl3177.1Standard polar33892256
ClofenotaneClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl2288.5Standard non polar33892256
ClofenotaneClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl2342.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Clofenotane EI-B (Non-derivatized)splash10-000i-3390000000-676266969a9e4afcfeb32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Clofenotane EI-B (Non-derivatized)splash10-000i-4590000000-8e90af62825794d4ed322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Clofenotane EI-B (Non-derivatized)splash10-000i-0390000000-a23b93b08974f28c17ea2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Clofenotane GC-EI-Q (Non-derivatized)splash10-000i-2690000000-56d8c5298b5593a665402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Clofenotane EI-B (Non-derivatized)splash10-000i-3390000000-676266969a9e4afcfeb32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Clofenotane EI-B (Non-derivatized)splash10-000i-4590000000-8e90af62825794d4ed322018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Clofenotane EI-B (Non-derivatized)splash10-000i-0390000000-a23b93b08974f28c17ea2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Clofenotane GC-EI-Q (Non-derivatized)splash10-000i-2690000000-56d8c5298b5593a665402018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clofenotane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2391000000-465776e134f2d14e42002017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clofenotane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-2590000000-25fc1b81a71c7822ba392014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 10V, Positive-QTOFsplash10-0udi-0009000000-e4d354c1abce5df3562f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 20V, Positive-QTOFsplash10-0udi-0009000000-5eec9abfcedc700c17722016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 40V, Positive-QTOFsplash10-014i-0019000000-c51586281a4bc626b4272016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 10V, Negative-QTOFsplash10-0udi-0009000000-9ede63c6934bd954c6fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 20V, Negative-QTOFsplash10-0udi-0009000000-1339aaa8050c984b89452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 40V, Negative-QTOFsplash10-03di-0009000000-80a4d52beed84a9206f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 10V, Positive-QTOFsplash10-0udi-0009000000-dd77118949b674041bd92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 20V, Positive-QTOFsplash10-0udi-0009000000-dd77118949b674041bd92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 40V, Positive-QTOFsplash10-000i-0092000000-b7ea5b5c363c85b859162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 10V, Negative-QTOFsplash10-0udi-0009000000-17d9b4a570d431baa8a92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 20V, Negative-QTOFsplash10-0udi-0009000000-17d9b4a570d431baa8a92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clofenotane 40V, Negative-QTOFsplash10-0udi-0009000000-17d9b4a570d431baa8a92021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13424
Phenol Explorer Compound IDNot Available
FooDB IDFDB008850
KNApSAcK IDC00040097
Chemspider ID2928
KEGG Compound IDC04623
BioCyc IDCPD-43
BiGG IDNot Available
Wikipedia LinkDDT
METLIN IDNot Available
PubChem Compound3036
PDB IDNot Available
ChEBI ID16130
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .