Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56150
Common Name:	trans-chlordane
Systematic Name:	(1S,2S,3aR,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
RefMet Name:	trans-Chlordane
Synonyms:	(1R,2R,3S,4S,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene; (1alpha,2beta,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene; beta-Chlordane; trans-gamma-Chlordane [PubChem Synonyms]
Exact Mass:	405.7978 (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:	C10H6Cl8
InChIKey:	BIWJNBZANLAXMG-OESJLNMISA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Vinyl halides [C0002868]
ClassyFire subclass:	Vinyl chlorides [C0002863]
ClassyFire direct parent:	Vinyl chlorides [C0002863]
SMILES:	C1[C@@H]2[C@H]([C@@H]([C@H]1Cl)Cl)[C@]1(C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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PubChem CID:	12303036
CHEBI ID:	39069

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