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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:46:12 UTC
Update Date2021-09-26 23:03:24 UTC
HMDB IDHMDB0251411
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzene, 1,1'-ethylidenebis(4-chloro-
Description1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene 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. Based on a literature review very few articles have been published on 1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzene, 1,1'-ethylidenebis(4-chloro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzene, 1,1'-ethylidenebis(4-chloro- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
DDNSMeSH
Dimethylaminonaphthalene-5-sulfonaminoethylmethylamineMeSH
Dimethylaminonaphthalene-5-sulfonaminoethylmethylamine hydrochlorideMeSH
Chemical FormulaC14H12Cl2
Average Molecular Weight251.15
Monoisotopic Molecular Weight250.0316058
IUPAC Name1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene
Traditional NameDDE
CAS Registry NumberNot Available
SMILES
CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C14H12Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10H,1H3
InChI KeyKTEARTXATWOYDB-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
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.82ALOGPS
logP5.56ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.95 m³·mol⁻¹ChemAxon
Polarizability26.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+156.32930932474
DeepCCS[M-H]-153.93330932474
DeepCCS[M-2H]-186.95230932474
DeepCCS[M+Na]+162.28230932474
AllCCS[M+H]+152.832859911
AllCCS[M+H-H2O]+149.032859911
AllCCS[M+NH4]+156.332859911
AllCCS[M+Na]+157.332859911
AllCCS[M-H]-148.132859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-147.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzene, 1,1'-ethylidenebis(4-chloro-CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C12654.2Standard polar33892256
Benzene, 1,1'-ethylidenebis(4-chloro-CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C11905.3Standard non polar33892256
Benzene, 1,1'-ethylidenebis(4-chloro-CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C11922.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1690000000-23b7c761f115a3f1b6c72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Positive-QTOFsplash10-0udi-0090000000-d3b6dff2efced4c4ca632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Positive-QTOFsplash10-0udi-0190000000-7c46a9b61635a2896d982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Positive-QTOFsplash10-0fri-1940000000-3c9836b719d7769260442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Negative-QTOFsplash10-0002-0090000000-0e0d1a16f5fbdec5ee882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Negative-QTOFsplash10-0002-0090000000-380061f5355c03a4b5af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Negative-QTOFsplash10-03di-0960000000-b75db515fbef7471c00a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Positive-QTOFsplash10-0udi-0090000000-a541ea2ab17f63c8e67d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Positive-QTOFsplash10-0udi-0190000000-73f4abc1e52a77e57f042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Positive-QTOFsplash10-000i-1940000000-fba31d9bc83674aa6d992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Negative-QTOFsplash10-0002-0090000000-04a27ecb4676b4bcb7d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Negative-QTOFsplash10-03dj-2950000000-c5977402cf755cfab9aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Negative-QTOFsplash10-001i-9100000000-034fbad36aa4d4e9bb812021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]