Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51742
Common Name:	Chloroethene
Systematic Name:	chloroethene
Synonyms:	VC; Vinylchlorid; chlorure de vinyle; cloroetileno; cloruro de vinilo; ethylene monochloride; monochloroethene; monochloroethylene; monovinyl chloride [PubChem Synonyms]
Exact Mass:	61.9923 (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:	C2H3Cl
InChIKey:	BZHJMEDXRYGGRV-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Vinyl halides
ClassyFire subclass:	Vinyl chlorides
ClassyFire direct parent:	Vinyl chlorides
Massbank MS spectra:	View MS spectra
SMILES:	C=CCl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6338
CHEBI ID:	28509
HMDB ID:	HMDB0259823
MetaCyc ID:	VINYL-CHLORIDE
Plant Metabolite Hub(Pmhub):	MS000019373

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.