Showing metabocard for o,p′-DDT (BMDB0063612)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:33:24 UTC
Update Date2020-06-04 18:57:38 UTC
MCDB ID BMDB0063612
Secondary Accession Numbers
  • BMDB63612
Metabolite Identification
Common Nameo,p′-DDT
Descriptiono,p′-DDT or 1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane is a diarylmethane.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
O,P'-DDTKegg
2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethaneKegg
O,p-DDTHMDB
1,1,1-Trichloro-2-(2-chlorophenyl)-2-(4-chlorophenyl)ethaneHMDB
O,P'-dichlorodiphenyltrichloroethaneHMDB
2,4'-DDTHMDB
O,P'-DDT, (R)-isomerHMDB
Chemical FormulaC14H9Cl5
Average Molecular Weight354.486
Monoisotopic Molecular Weight351.914688823
IUPAC Name1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
Traditional Name1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
CAS Registry Number789-02-6
SMILES
ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H
InChI KeyCVUGPAFCQJIYDT-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
logP6.6ALOGPS
logP6.46ChemAxon
logS-8.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.32 m³·mol⁻¹ChemAxon
Polarizability31.82 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-2392000000-a8a0544694e39d6ea0c12021-09-23View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-b3d1428ff909538e6d292016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-858fddcfd4fab7a0c23e2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0039000000-04ea21cd239ca4d3cbef2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-503c1f8788c6431fa2142016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-189527111b16976360f72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0019000000-e62775a4a03f14c4750d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-dd77118949b674041bd92021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-dd77118949b674041bd92021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy3-0094000000-bca379e9ad2010d546302021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-17d9b4a570d431baa8a92021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-17d9b4a570d431baa8a92021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-0649000000-3d4c624f57c92fd854a62021-10-12View Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-1490000000-cbd1d026223f44bf45942014-09-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not Available2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50.18 MHz, CDCl3, experimental)Not Available2014-09-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.002 +/- 0.00592 uM details
HMDB IDHMDB0242196
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB097415
KNApSAcK IDNot Available
Chemspider ID12543
KEGG Compound IDC14187
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13089
PDB IDNot Available
ChEBI IDNot Available
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 ]