RefMet Compound Details

RefMet ID	RM0136619
MW structure	43925 (View MW Metabolite Database details)
RefMet name	Trichloroethylene
Systematic name	1,1,2-trichloroethene
SMILES	C(=C(Cl)Cl)Cl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	129.914383 (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	C2HCl3	View other entries in RefMet with this formula
InChI	InChI=1S/C2HCl3/c3-1-2(4)5/h1H
InChIKey	XSTXAVWGXDQKEL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organohalogen compounds
Main Class	Vinyl halides
Sub Class	Vinyl chlorides
Pubchem CID	6575
ChEBI ID	16602
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Trichloroethylene

Rxn ID	KEGG Reaction	Enzyme
R07098	Trichloroethene + NADPH + Oxygen + H+ <=> TCE epoxide + NADP+ + H2O	trichloroethene, NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)
R07099	Trichloroethene + NADPH + Oxygen + H+ <=> Chloral + NADP+ + H2O	trichloroethene, NADPH:oxygen oxidoreductase (RH-hydroxylating or -epoxidizing)
R07100	Trichloroethene + Glutathione <=> S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	trichloroethene:glutathione S-(1,2-dichlorovinyl)transferase

Table of KEGG human pathways containing Trichloroethylene

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	3