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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:14:33 UTC

Update Date

2021-09-26 22:51:30 UTC

HMDB ID

HMDB0244045

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1,2,2-Tetrachloroethane

Description

1,1,2,2-Tetrachloroethane, also known as acetylene tetrachloride, 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. 1,1,2,2-Tetrachloroethane is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 1,1,2,2-Tetrachloroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,2,2-tetrachloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,2,2-Tetrachloroethane 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1,2,2-Tetrachloraethan	ChEBI
1,1,2,2-Tetrachlorethane	ChEBI
1,1-Dichloro-2,2-dichloroethane	ChEBI
Acetylene tetrachloride	ChEBI
S-Tetrachloroethane	ChEBI
Sym-tetrachloroethane	ChEBI
Tetrachloroethane	ChEBI

Chemical Formula

C₂H₂Cl₄

Average Molecular Weight

167.849

Monoisotopic Molecular Weight

165.891060892

IUPAC Name

1,1,2,2-tetrachloroethane

Traditional Name

1,1,2,2-tetrachloroethane

CAS Registry Number

Not Available

SMILES

ClC(Cl)C(Cl)Cl

InChI Identifier

InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H

InChI Key

QPFMBZIOSGYJDE-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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chloroethanes (CHEBI:36026 )
a small molecule (1122-TETRACHLOROETHANE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0244045)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.57	ALOGPS
logP	2.84	ChemAxon
logS	-2.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.76 m³·mol⁻¹	ChemAxon
Polarizability	12.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	128.094	30932474
DeepCCS	[M-H]-	125.809	30932474
DeepCCS	[M-2H]-	161.911	30932474
DeepCCS	[M+Na]+	136.638	30932474
AllCCS	[M+H]+	130.1	32859911
AllCCS	[M+H-H2O]+	126.2	32859911
AllCCS	[M+NH4]+	133.7	32859911
AllCCS	[M+Na]+	134.7	32859911
AllCCS	[M-H]-	137.9	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	147.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	1517.8	Standard polar	33892256
1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	869.1	Standard non polar	33892256
1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	917.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,2,2-Tetrachloroethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9500000000-bc35a5c9139e3d46d074	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1,2,2-Tetrachloroethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001r-9100000000-e8191d56a978f6b030f5	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 10V, Positive-QTOF	splash10-014i-0900000000-8e6007e0c151f203fb9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 20V, Positive-QTOF	splash10-014i-0900000000-87b6443568d9b18c99b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 40V, Positive-QTOF	splash10-001i-2900000000-5ef92e5afcca59df4d0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 10V, Negative-QTOF	splash10-03di-0900000000-057a841111ba930b94fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 20V, Negative-QTOF	splash10-03fr-0900000000-68a84555874029633fd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 40V, Negative-QTOF	splash10-03fr-0900000000-ff913941a749d7e694ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 10V, Positive-QTOF	splash10-014i-0900000000-63ab203436368a4df9fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 20V, Positive-QTOF	splash10-014i-0900000000-63ab203436368a4df9fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 40V, Positive-QTOF	splash10-001i-5900000000-62b6d957aed007665c7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 10V, Negative-QTOF	splash10-03di-0900000000-8c12a38a762d71ad38e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 20V, Negative-QTOF	splash10-03di-0900000000-8c12a38a762d71ad38e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1,2,2-Tetrachloroethane 40V, Negative-QTOF	splash10-03di-0900000000-8c12a38a762d71ad38e1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6342

KEGG Compound ID

C19534

BioCyc ID

1122-TETRACHLOROETHANE

BiGG ID

Not Available

Wikipedia Link

1,1,2,2-Tetrachloroethane

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

36026

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 1,1,2,2-Tetrachloroethane (HMDB0244045)

MOL for HMDB0244045 (1,1,2,2-Tetrachloroethane)

3D MOL for HMDB0244045 (1,1,2,2-Tetrachloroethane)

3D SDF for HMDB0244045 (1,1,2,2-Tetrachloroethane)

3D-SDF for HMDB0244045 (1,1,2,2-Tetrachloroethane)

PDB for HMDB0244045 (1,1,2,2-Tetrachloroethane)

3D PDB for HMDB0244045 (1,1,2,2-Tetrachloroethane)

SMILES for HMDB0244045 (1,1,2,2-Tetrachloroethane)

INCHI for HMDB0244045 (1,1,2,2-Tetrachloroethane)

Structure for HMDB0244045 (1,1,2,2-Tetrachloroethane)

3D Structure for HMDB0244045 (1,1,2,2-Tetrachloroethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra