Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49856
Common Name:	2,3,5,6-tetrachlorophenol
Systematic Name:	2,3,5,6-tetrakis(chloranyl)phenol
RefMet Name:	2,3,5,6-Tetrachlorophenol
Synonyms:	2,3,5,6-tetrachlorophenol [PubChem Synonyms]
Exact Mass:	229.8860 (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:	C6H2Cl4O
InChIKey:	KEWNKZNZRIAIAK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Halophenols [C0002320]
ClassyFire direct parent:	O-chlorophenols [C0002771]
SMILES:	c1c(c(c(c(c1Cl)Cl)O)Cl)Cl
Studies:	Available studies (via RefMet name)

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PubChem CID:	13636
KEGG ID:	C15505

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