Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42656
Common Name:	Sulfanilamide
Systematic Name:	4-aminobenzene-1-sulfonamide
RefMet Name:	Sulfanilamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	172.0306 (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:	C6H8N2O2S
InChIKey:	FDDDEECHVMSUSB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Aminobenzenesulfonamides [C0001925]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1N)S(=O)(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5333
CHEBI ID:	45373
HMDB ID:	HMDB0014404
KEGG ID:	C07458
Chemspider ID:	5142
EPA CompTox DB:	DTXCID903622
Plant Metabolite Hub(Pmhub):	MS000001300

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