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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	37034
CHEBI ID:	34202
HMDB ID:	HMDB0245372
Plant Metabolite Hub(Pmhub):	MS000023575

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	245.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	7.27
Molar Refractivity:	81.94
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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