Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42651
Common Name:	Dapsone
Systematic Name:	4-[(4-aminobenzene)sulfonyl]aniline
RefMet Name:	Dapsone
Synonyms:	[PubChem Synonyms]
Exact Mass:	248.0619 (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:	C12H12N2O2S
InChIKey:	MQJKPEGWNLWLTK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonyl compounds [C0004233]
ClassyFire direct parent:	Benzenesulfonyl compounds [C0004233]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2955
CHEBI ID:	4325
HMDB ID:	HMDB0014395
KEGG ID:	C07666
Chemspider ID:	2849
EPA CompTox DB:	DTXCID00371
Plant Metabolite Hub(Pmhub):	MS000001011

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	211.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.18 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	2.76
Molar Refractivity:	67.20
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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