Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51618
Common Name:	2-chloroethanol
Systematic Name:	2-chloroethanol
RefMet Name:	2-Chloroethanol
Synonyms:	2-chloroethanol; 2-chloroethyl alcohol; beta-chloroethanol; beta-chloroethyl alcohol [PubChem Synonyms]
Exact Mass:	80.0029 (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:	C2H5ClO
InChIKey:	SZIFAVKTNFCBPC-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Halohydrins [C0002528]
ClassyFire subclass:	Chlorohydrins [C0002608]
ClassyFire direct parent:	Chlorohydrins [C0002608]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CO)Cl
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	34
CHEBI ID:	28200
HMDB ID:	HMDB0245068
BMRB ID:	bmse000360
MetaCyc ID:	2-CHLOROETHANOL
NP-MRD ID(NMR):	NP0002709
Plant Metabolite Hub(Pmhub):	MS000019341

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