Showing metabocard for p,p′-DDD (BMDB0063614)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:33:35 UTC
Update Date2020-06-04 18:57:38 UTC
MCDB ID BMDB0063614
Secondary Accession Numbers
  • BMDB63614
Metabolite Identification
Common Namep,p′-DDD
DescriptionDDD is a chlorophenylethane that is 2,2-bis(p-chlorophenyl)ethane substituted by two chloro groups at position 1. It is a metabolite of the organochlorine insecticide, DDT. It has a role as a xenobiotic metabolite. It is an organochlorine insecticide, a member of monochlorobenzenes and a chlorophenylethane.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-(2,2-Dichloroethylidene)bis[4-chlorobenzene]ChEBI
1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethaneChEBI
1,1-Dichloro-2,2-bis(p-chlorophenyl)ethaneChEBI
DichlorodiphenyldichloroethaneChEBI
DileneChEBI
p,P'-tdeChEBI
RhothaneChEBI
TDEChEBI
TetrachlorodiphenylethaneChEBI
DDDKegg
p,P'-DDDChEBI
Chemical FormulaC14H10Cl4
Average Molecular Weight320.041
Monoisotopic Molecular Weight317.953661148
IUPAC Name1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene
Traditional Namedichlorodiphenyldichloroethane
CAS Registry Number72-54-8
SMILES
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
InChI KeyAHJKRLASYNVKDZ-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
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
logP6.15ALOGPS
logP6.11ChemAxon
logS-7.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.97 m³·mol⁻¹ChemAxon
Polarizability30.39 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-4460d16e550a80c47f502016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0019000000-f7e1e05dfc950a2f5f322016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0590000000-0cd9a04b19ff4419e15a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-c1bb49a4fc94adcf62452016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0219000000-84207f94f12e17b81afb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-0591000000-c8f4b03b33461b65eb4f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0069000000-fe741a63b82faa783df02021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-19854b7c4cc611d8eea22021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0090000000-77a1d952616ab57c683b2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-0096000000-cec84f353a807a5042632021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0039000000-908dffebe206000626102021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0964000000-99beefc737ac4b6a31c62021-10-22View Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-2590000000-d31157474aa8c429c8af2014-09-20View Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not Available2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not Available2014-09-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.02 +/- 0.02 uM details
HMDB IDHMDB0304640
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6057
KEGG Compound IDC06636
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDichlorodiphenyldichloroethane
METLIN IDNot Available
PubChem Compound6294
PDB IDNot Available
ChEBI ID27841
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 ]