RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118218
RefMet name	Chloral hydrate
Systematic name	2,2,2-trichloroethane-1,1-diol
Synonyms	PubChem Synonyms
Exact mass	163.919864 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C2H3Cl3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51596 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKey	RNFNDJAIBTYOQL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C(Cl)(Cl)Cl)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Halohydrins
Sub Class	Chlorohydrins
Distribution of Chloral hydrate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Chloral hydrate
External Links
Pubchem CID	2707
ChEBI ID	28142
KEGG ID	C06899
HMDB ID	HMDB0060451
MetaCyc ID	CPD0-1476
EPA CompTox	DTXCID70261
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Chloral hydrate

Rxn ID	KEGG Reaction	Enzyme
R07104	Chloral hydrate + NAD+ <=> Trichloroacetate + NADH + H+	Chloral:NAD(P)+ oxidoreductase
R07105	Chloral hydrate + NADH + H+ <=> Trichloroethanol + NAD+ + H2O	trichloroethanol:NAD+ oxidoreductase

Table of KEGG human pathways containing Chloral hydrate

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	2