RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020006
RefMet name	Tetrachloroethene
Systematic name	1,1,2,2-tetrachloroethylene
Synonyms	PubChem Synonyms
Exact mass	163.875412 (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	C2Cl4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	74849 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2Cl4/c3-1(4)2(5)6
InChIKey	CYTYCFOTNPOANT-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C(Cl)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 Tetrachloroethene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Tetrachloroethene
External Links
Pubchem CID	31373
ChEBI ID	17300
KEGG ID	C06789
HMDB ID	HMDB0041980
Spectral data for Tetrachloroethene standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)