RefMet Compound Details

RefMet ID	RM0118218
MW structure	51596 (View MW Metabolite Database details)
RefMet name	Chloral hydrate
Systematic name	2,2,2-trichloroethane-1,1-diol
SMILES	C(C(Cl)(Cl)Cl)(O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organohalogen compounds
Main Class	Halohydrins
Sub Class	Chlorohydrins
Pubchem CID	2707
ChEBI ID	28142
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