Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54932
Common Name:	2,2',4,4',5,5'-hexachlorobiphenyl
Systematic Name:	2,2',4,4',5,5'-hexachloro-1,1'-biphenyl
RefMet Name:	2,2',4,4',5,5'-Hexachlorobiphenyl
Synonyms:	1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-; 2,2',4,4',5,5'-Hexachlorobiphenyl; 2,4,5,2',4',5'-Hexachlorobiphenyl [PubChem Synonyms]
Exact Mass:	357.8444 (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:	C12H4Cl6
InChIKey:	MVWHGTYKUMDIHL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Polychlorinated biphenyls [C0003030]
SMILES:	c1c(c2cc(c(cc2Cl)Cl)Cl)c(cc(c1Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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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