Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51835
Common Name:	2,4,6-trichlorophenol
Systematic Name:	2,4,6-trichlorophenol
RefMet Name:	2,4,6-Trichlorophenol
Synonyms:	1,3,5-Trichloro-2-hydroxybenzene; 2,4,6-TCP [PubChem Synonyms]
Exact Mass:	195.9249 (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:	C6H3Cl3O
InChIKey:	LINPIYWFGCPVIE-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c(cc(c(c1Cl)O)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6914
CHEBI ID:	28755
BMRB ID:	bmse000678
NP-MRD ID(NMR):	NP0002845
Plant Metabolite Hub(Pmhub):	MS000007785

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