Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54540
Common Name:	4-hydroxybenzenesulfonic acid
Systematic Name:	4-hydroxybenzenesulfonic acid
RefMet Name:	4-Hydroxybenzenesulfonic acid
Synonyms:	Hydroxybenzene-4-sulfonic acid; Phenolsulfonic acid; Sulfocarbolic acid; p-Hydroxybenzenesulfonic acid; p-Phenolsulfonic acid; p-Sulfophenol; p-hydroxybenzenesulfonic acid [PubChem Synonyms]
Exact Mass:	173.9987 (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:	C6H6O4S
InChIKey:	FEPBITJSIHRMRT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzenesulfonic acids and derivatives
ClassyFire direct parent:	Benzenesulfonic acids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1O)S(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4765
CHEBI ID:	32354
KEGG ID:	C12849
Plant Metabolite Hub(Pmhub):	MS000000461

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