Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74849
Common Name:	Tetrachloroethene
Systematic Name:	1,1,2,2-tetrachloroethylene
RefMet Name:	Tetrachloroethene
Synonyms:	[PubChem Synonyms]
Exact Mass:	163.8754 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C2Cl4
InChIKey:	CYTYCFOTNPOANT-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Vinyl halides [C0002868]
ClassyFire subclass:	Vinyl chlorides [C0002863]
ClassyFire direct parent:	Vinyl chlorides [C0002863]
Massbank MS spectra:	View MS spectra
SMILES:	C(=C(Cl)Cl)(Cl)Cl
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	31373
CHEBI ID:	17300
HMDB ID:	HMDB0041980
Plant Metabolite Hub(Pmhub):	MS000019369

Calculated physicochemical properties:

No data available

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y