RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002176
RefMet name	beta-Hexachlorocyclohexane
Systematic name	(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane
Synonyms	PubChem Synonyms
Exact mass	287.860066 (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	C6H6Cl6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51714 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-
InChIKey	JLYXXMFPNIAWKQ-CDRYSYESSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Alkyl halides
Sub Class	Cyclohexyl halides
Distribution of beta-Hexachlorocyclohexane 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 beta-Hexachlorocyclohexane
External Links
Pubchem CID	727
ChEBI ID	28428
KEGG ID	C06988
HMDB ID	HMDB0059785
MetaCyc ID	GAMMA-HCH
EPA CompTox	DTXCID30687
Spectral data for beta-Hexachlorocyclohexane standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)