Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68080
Common Name:	4-Hydroxy-2',4',6'-trichlorobiphenyl
Systematic Name:	4-(2,4,6-trichlorophenyl)phenol
Synonyms:	2,4,6-Trichloro-4'-biphenylol; OH-PCB-30; CCRIS 9183; 2',4',6'-Trichloro-4-biphenylol [PubChem Synonyms]
Exact Mass:	271.9562 (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:	C12H7Cl3O
InChIKey:	LTQJFLVGNGVJCX-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:	c1cc(ccc1c1c(cc(cc1Cl)Cl)Cl)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	105036
KEGG ID:	C14189
EPA CompTox DB:	DTXCID1034846
Plant Metabolite Hub(Pmhub):	MS000023565

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