Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43925
Common Name:	Trichloroethylene
Systematic Name:	1,1,2-trichloroethene
RefMet Name:	Trichloroethylene
Synonyms:	[PubChem Synonyms]
Exact Mass:	129.9144 (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:	C2HCl3
InChIKey:	XSTXAVWGXDQKEL-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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6575
CHEBI ID:	16602
HMDB ID:	HMDB0029593
KEGG ID:	C06790
Chemspider ID:	13837280
MetaCyc ID:	TRICHLOROETHENE
Natural Products Atlas ID:	NP006683
EPA CompTox DB:	DTXCID901382
Plant Metabolite Hub(Pmhub):	MS000019370

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