Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51596
Common Name:	Chloral hydrate
Systematic Name:	2,2,2-trichloroethane-1,1-diol
RefMet Name:	Chloral hydrate
Synonyms:	1,1,1-trichloro-2,2-dihydroxyethane; 1,1,1-trichloro-2,2-ethanediol; 2,2,2-trichloro-1,1-ethanediol; Chloralhydrat; Noctec; Trichloracetaldehyd-hydrat; chloral monohydrate; knockout drops; trichloroacetaldehyde hydrate [PubChem Synonyms]
Exact Mass:	163.9199 (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:	C2H3Cl3O2
InChIKey:	RNFNDJAIBTYOQL-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Halohydrins [C0002528]
ClassyFire subclass:	Chlorohydrins [C0002608]
ClassyFire direct parent:	Chlorohydrins [C0002608]
SMILES:	C(C(Cl)(Cl)Cl)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	2707
CHEBI ID:	28142
HMDB ID:	HMDB0060451
KEGG ID:	C06899
MetaCyc ID:	CPD0-1476
EPA CompTox DB:	DTXCID70261
Plant Metabolite Hub(Pmhub):	MS000019404

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