Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51492
Common Name:	Chloroacetaldehyde
Systematic Name:	chloroacetaldehyde
RefMet Name:	Chloroacetaldehyde
Synonyms:	2-Chloro-1-ethanal; Chloroaldehyde; Monochloroacetaldehyde; chloroacetaldehyde [PubChem Synonyms]
Exact Mass:	77.9872 (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:	C2H3ClO
InChIKey:	QSKPIOLLBIHNAC-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Organochlorides [C0001516]
ClassyFire subclass:	Organochlorides [C0001516]
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	C(C=O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	33
CHEBI ID:	27871
HMDB ID:	HMDB0013860
KEGG ID:	C06754
MetaCyc ID:	CHLOROACETALDEHYDE
EPA CompTox DB:	DTXCID60292
Plant Metabolite Hub(Pmhub):	MS000019342

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