Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54942
Common Name:	2,3,4-trichlorobiphenyl
Systematic Name:	2,3,4-trichloro-1,1'-biphenyl
RefMet Name:	2,3,4-Trichlorobiphenyl
Synonyms:	1,1'-Biphenyl, 2,3,4-trichloro-; 2,3,4-Trichlorobiphenyl [PubChem Synonyms]
Exact Mass:	255.9613 (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:	C12H7Cl3
InChIKey:	IUYHQGMDSZOPDZ-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:	c1ccc(cc1)c1ccc(c(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:	41541
CHEBI ID:	34222
HMDB ID:	HMDB0245422
Plant Metabolite Hub(Pmhub):	MS000023668

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