Showing metabocard for p,p′-DDT (BMDB0063616)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:33:45 UTC
Update Date2020-06-04 18:57:22 UTC
BMDB IDBMDB0063616
Secondary Accession Numbers
  • BMDB63616
Metabolite Identification
Common Namep,p′-DDT
DescriptionThis compound 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. It is a major component of commercial DDT (other names are: Gespan, Gesarol, Geverol, Chlorophenotane). Use of this compound is banned or discouraged in many countries.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
StatusDetected and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3390000000-676266969a9e4afcfeb3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4590000000-8e90af62825794d4ed32View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-0390000000-a23b93b08974f28c17eaView in MoNA
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-000i-2690000000-56d8c5298b5593a66540View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3390000000-676266969a9e4afcfeb3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4590000000-8e90af62825794d4ed32View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-0390000000-a23b93b08974f28c17eaView in MoNA
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-000i-2690000000-56d8c5298b5593a66540View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2391000000-465776e134f2d14e4200View 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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-dd77118949b674041bd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-dd77118949b674041bd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0092000000-b7ea5b5c363c85b85916View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-17d9b4a570d431baa8a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-17d9b4a570d431baa8a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0009000000-17d9b4a570d431baa8a9View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-2590000000-25fc1b81a71c7822ba39View in MoNA
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified0.0226 +/- 0.0381 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0032127
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sharma HR, Kaushik A, Kaushik CP: Pesticide residues in bovine milk from a predominantly agricultural state of Haryana, India. Environ Monit Assess. 2007 Jun;129(1-3):349-57. doi: 10.1007/s10661-006-9368-5. Epub 2006 Dec 16. [PubMed:17180431 ]