Human Metabolome Database Version 3.5

Showing metabocard for Clofenotane (HMDB32127)

Record Information
Version 3.5
Creation Date 2012-09-11 11:48:01 -0600
Update Date 2013-06-30 07:13:24 -0600
HMDB ID HMDB32127
Secondary Accession Numbers None
Metabolite Identification
Common Name Clofenotane
Description Insecticide. Clofenotane is a major component of commercial DDT (other names *Gespan*, *Gesarol*, *Geverol*, *Chlorophenotane*). Use banned or discouraged in many countries Clofenotane belongs to the family of Diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups[1]. (Reference: [1] Diphenylmethane: http://en.wikipedia.org/wiki/Diphenylmethane).
Structure Thumb
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene)
  2. 1,1'-(2,2,2-Trichloroethylidene)bis(4-chloro)-Benzene
  3. 1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene), 9CI
  4. 1,1,1-Trichloro-2,2-bis(4,4'-dichlorodiphenyl)ethane
  5. 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)-Ethane
  6. 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)-Ethane
  7. 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)ethane
  8. 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane
  9. 1,1,1-Trichloro-2,2-di(4-chlorophenyl)-ethane
  10. 1,1,1-Trichloro-2-2-bis(4-chlorophenyl)ethane
  11. 1,1,1-Trichlorobis(chlorophenyl)ethane
  12. 1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane
  13. 1,1-Bis(p-Chlorophenyl)-2,2,2-trichIoroethane
  14. 1,1-Bis-(p-chlorophenyl)-2,2,2-trichloroethane
  15. 1-Chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
  16. 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethane
  17. 2,2,2-Trichloro-1,1-bis(p-chlorophenyl)-Ethane
  18. 2,2,2-Trichlorobis(4-chlorophenyl)ethane
  19. 2,2-Bis(p-chlorophenyl)-1,1,1-trichloroethane
  20. Bis(p-chlorophenyl)-2,2,2-trichloroethane
  21. Chlofenotan
  22. Chlorophenothane
  23. Chlorphenotane
  24. DDT
  25. Dicophane, BAN
  26. Diphenyltrichloroethane
  27. p,p'-DDT, BSI
  28. Zeidane
  29. Zerdane
  30. Zithiol
Chemical Formula C14H9Cl5
Average Molecular Weight 354.486
Monoisotopic Molecular Weight 351.914688823
IUPAC Name 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
Traditional IUPAC Name p,p'-DDT
CAS Registry Number 50-29-3
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 Key YVGGHNCTFXOJCH-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Diphenylmethanes
Sub Class N/A
Other Descriptors
  • Aromatic Homomonocyclic Compounds
  • Aromatic Homopolycyclic Compounds
  • Organochlorine insecticides(KEGG)
  • Organochlorine pesticides(KEGG)
  • an insecticide(Cyc)
  • benzenoid aromatic compound(ChEBI)
  • chlorophenylethane(ChEBI)
  • organochlorine insecticide(ChEBI)
Substituents
  • Aryl Chloride
  • Chlorobenzene
  • Organochloride
Direct Parent Diphenylmethanes
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
  • Food
Biofunction Not Available
Application
  • Nutrient
Cellular locations
  • Membrane
Physical Properties
State Not Available
Experimental Properties
Property Value Reference
Melting Point 108.5 - 109 °C Not Available
Boiling Point Not Available Not Available
Water Solubility 5.5e-06 mg/mL at 25 °C Not Available
LogP 6.91 Not Available
Predicted Properties
Property Value Source
LogP 6.29 ALOGPS
LogP 6.46 ChemAxon
LogS -8.00 ALOGPS
Hydrogen Acceptor Count 0 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 0 A2 ChemAxon
Rotatable Bond Count 3 ChemAxon
Refractivity 85.32 ChemAxon
Polarizability 32.28 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB008850
KNApSAcK ID Not Available
Chemspider ID 2928 Link_out
KEGG Compound ID C04623 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB32127 Link_out
Metagene Link HMDB32127 Link_out
METLIN ID Not Available
PubChem Compound 3036 Link_out
PDB ID Not Available
ChEBI ID 16130 Link_out
References
Synthesis Reference Not 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.