Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54941
Common Name:	2,3,4,5-tetrachlorobiphenyl
Systematic Name:	2,3,4,5-tetrachloro-1,1'-biphenyl
RefMet Name:	2,3,4,5-Tetrachlorobiphenyl
Synonyms:	2,3,4,5-Tetrachloro-1,1'-biphenyl; 2,3,4,5-Tetrachlorobiphenyl [PubChem Synonyms]
Exact Mass:	289.9224 (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:	C12H6Cl4
InChIKey:	HLQDGCWIOSOMDP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Biphenyls and derivatives
ClassyFire direct parent:	Polychlorinated biphenyls
SMILES:	c1ccc(cc1)c1cc(c(c(c1Cl)Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36401
CHEBI ID:	34221
Plant Metabolite Hub(Pmhub):	MS000023673

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