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
ClassyFire class:	Halohydrins
ClassyFire subclass:	Chlorohydrins
ClassyFire direct parent:	Chlorohydrins
SMILES:	C(C(Cl)(Cl)Cl)(O)O
Studies:	Available studies (via RefMet name)

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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.