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
ClassyFire class:	Vinyl halides
ClassyFire subclass:	Vinyl chlorides
ClassyFire direct parent:	Vinyl chlorides
SMILES:	C(=CCl)/Cl
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	638186
CHEBI ID:	29027
MetaCyc ID:	TRANS-12-DCE
EPA CompTox DB:	DTXCID304030

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.