Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53692
Common Name:	2,4,6-trihydroxytoluene
Systematic Name:	2-methylbenzene-1,3,5-triol
RefMet Name:	2,4,6-Trihydroxytoluene
Synonyms:	2,4,6-trihydroxytoluene; 2-methyl-1,3,5-benzenetriol; 2-methylphloroglucinol; toluene-2,4,6-triol [PubChem Synonyms]
Exact Mass:	140.0473 (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:	C7H8O3
InChIKey:	BPHYZRNTQNPLFI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenetriols and derivatives [C0001310]
ClassyFire direct parent:	Phloroglucinols and derivatives [C0000382]
SMILES:	Cc1c(cc(cc1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	66606
CHEBI ID:	19336
KEGG ID:	C16401
Plant Metabolite Hub(Pmhub):	MS000025123

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