Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:14:21 UTC
Update Date2021-09-26 22:51:30 UTC
HMDB IDHMDB0244041
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1,2-Trichloroethane
Description1,1,2-Trichloroethane, also known as beta-T or b-T, belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. 1,1,2-Trichloroethane exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 1,1,2-Trichloroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,2-trichloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,2-Trichloroethane 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
1,1,2-TrichloraethanChEBI
1,1,2-TrichlorethaneChEBI
1,2,2-TrichloroethaneChEBI
beta-TChEBI
beta-TrichloroethaneChEBI
b-TGenerator
β-TGenerator
b-TrichloroethaneGenerator
Β-trichloroethaneGenerator
1,1,2-Trichloroethane, 14C-2-labeledHMDB
1,1,2-Trichloroethane, 36CL-labeledHMDB
1,1,2-TrichloroethaneMeSH
Chemical FormulaC2H3Cl3
Average Molecular Weight133.404
Monoisotopic Molecular Weight131.930033217
IUPAC Name1,1,2-trichloroethane
Traditional Name1,1, 2-trichloroethane
CAS Registry NumberNot Available
SMILES
ClCC(Cl)Cl
InChI Identifier
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
InChI KeyUBOXGVDOUJQMTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.02ALOGPS
logP2.17ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.71 m³·mol⁻¹ChemAxon
Polarizability10.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.29730932474
DeepCCS[M-H]-128.05430932474
DeepCCS[M-2H]-164.26330932474
DeepCCS[M+Na]+138.78930932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+130.632859911
AllCCS[M+Na]+131.732859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-149.132859911
AllCCS[M+HCOO]-155.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1,2-TrichloroethaneClCC(Cl)Cl1248.5Standard polar33892256
1,1,2-TrichloroethaneClCC(Cl)Cl751.0Standard non polar33892256
1,1,2-TrichloroethaneClCC(Cl)Cl783.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,2-Trichloroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9100000000-bf79232c76a22826ba5c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,2-Trichloroethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-316c9aca46098f9017132014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 10V, Positive-QTOFsplash10-001i-1900000000-3f6b6c4778619860fc192015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 20V, Positive-QTOFsplash10-001i-1900000000-de14959b0cb16e8cd7072015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 40V, Positive-QTOFsplash10-01ot-9000000000-eece4c8a26c8a21d5fb72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 10V, Negative-QTOFsplash10-001i-1900000000-cc11fb3585800aaf87232015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 20V, Negative-QTOFsplash10-0006-9400000000-bcf58e3a5f886b9be8cf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 40V, Negative-QTOFsplash10-0006-9200000000-9058e4afd6f1129806b22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 10V, Negative-QTOFsplash10-001i-0900000000-6838b4c597e6d80ac4e22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 40V, Negative-QTOFsplash10-001i-7900000000-ff817bfd636e4a77346c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 10V, Positive-QTOFsplash10-001i-0900000000-c8f6da92e011fc99d0232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 20V, Positive-QTOFsplash10-001i-0900000000-c8f6da92e011fc99d0232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethane 40V, Positive-QTOFsplash10-03dj-9000000000-97d9dd18a5aad6cec9722021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID6326
KEGG Compound IDC19536
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1,2-Trichloroethane
METLIN IDNot Available
PubChem Compound6574
PDB IDNot Available
ChEBI ID36018
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1143371
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 ]