Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51714
Common Name:	beta-hexachlorocyclohexane
Systematic Name:	(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane
RefMet Name:	beta-Hexachlorocyclohexane
Synonyms:	(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane; beta-1,2,3,4,5,6-hexachlorocyclohexane; beta-BHC; beta-HCH; beta-benzene hexachloride; beta-lindane; trans-1,2,3,4,5,6-hexachlorocyclohexane [PubChem Synonyms]
Exact Mass:	287.8601 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H6Cl6
InChIKey:	JLYXXMFPNIAWKQ-CDRYSYESSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Alkyl halides [C0002867]
ClassyFire subclass:	Cyclohexyl halides [C0004485]
ClassyFire direct parent:	Cyclohexyl halides [C0004485]
Massbank MS spectra:	View MS spectra
SMILES:	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	191.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	5.36
Molar Refractivity:	60.92
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y