Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74813
Common Name:	2,3,4,6-Tetrachlorophenol
Systematic Name:	2,3,4,6-tetrakis(chloranyl)phenol
RefMet Name:	2,3,4,6-Tetrachlorophenol
Synonyms:	[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:	VGVRPFIJEJYOFN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Halophenols [C0002320]
ClassyFire direct parent:	P-chlorophenols [C0002772]
Massbank MS spectra:	View MS spectra
SMILES:	c1c(c(c(c(c1Cl)O)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:	6028
CHEBI ID:	132359
HMDB ID:	HMDB0245432
EPA CompTox DB:	DTXCID201716
Plant Metabolite Hub(Pmhub):	MS000004349

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