Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50807
Common Name:	2,3,5-trihydroxytoluene
Systematic Name:	6-methylbenzene-1,2,4-triol
RefMet Name:	2,3,5-Trihydroxytoluene
Synonyms:	2,3,5-trihydroxytoluene; 6-Methylbenzene-1,2,4-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:	GIGNQZIJYUEWTI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenetriols and derivatives [C0001310]
ClassyFire direct parent:	Hydroxyquinols and derivatives [C0000380]
SMILES:	Cc1cc(cc(c1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13026
CHEBI ID:	17185
MetaCyc ID:	CPD-616
Plant Metabolite Hub(Pmhub):	MS000017899

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	124.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.69 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	1.11
Molar Refractivity:	36.17
Fraction sp3 Carbons:	0.14
sp3 Carbons:	1

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