Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51933
Common Name:	trans-1,2-dichloroethene
Systematic Name:	(E)-1,2-dichloroethene
RefMet Name:	trans-1,2-dichloroethene
Synonyms:	(E)-1,2-dichloroethylene; 1,2-trans-dichloroethylene; trans-1,2-dichloroethylene; trans-dichloroethylene [PubChem Synonyms]
Exact Mass:	95.9534 (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:	C2H2Cl2
InChIKey:	KFUSEUYYWQURPO-OWOJBTEDSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Vinyl halides [C0002868]
ClassyFire subclass:	Vinyl chlorides [C0002863]
ClassyFire direct parent:	Vinyl chlorides [C0002863]
SMILES:	C(=C\Cl)/Cl
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	638186
CHEBI ID:	29027
MetaCyc ID:	TRANS-12-DCE

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