RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136619
RefMet name	Trichloroethylene
Systematic name	1,1,2-trichloroethene
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	43925 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2HCl3/c3-1-2(4)5/h1H
InChIKey	XSTXAVWGXDQKEL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C(Cl)Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Vinyl halides
Sub Class	Vinyl chlorides
Distribution of Trichloroethylene 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 Trichloroethylene
External Links
Pubchem CID	6575
ChEBI ID	16602
KEGG ID	C06790
HMDB ID	HMDB0029593
Chemspider ID	13837280
MetaCyc ID	TRICHLOROETHENE
EPA CompTox	DTXCID901382
NPAtlas DB	NP006683
Spectral data for Trichloroethylene standards
MassBank(EU)	View MS spectra
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 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