Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50025
Common Name:	Sulfasalazine
Systematic Name:	2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid
RefMet Name:	Sulfasalazine
Synonyms:	2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid; 4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene; 5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid; 5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid; 5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid; Salazosulfapyridine; Salicylazosulfapyridine; Sulfasalazine [PubChem Synonyms]
Exact Mass:	398.0685 (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:	C18H14N4O5S
InChIKey:	NCEXYHBECQHGNR-QZQOTICOSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azobenzenes [C0003370]
ClassyFire subclass:	Azobenzenes [C0003370]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1ccnc(c1)NS(=O)(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=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:	5339
CHEBI ID:	9334
HMDB ID:	HMDB0014933
EPA CompTox DB:	DTXCID80809755
Plant Metabolite Hub(Pmhub):	MS000006008

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	5
van der Waals Molecular volume:	327.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	141.31 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	8
logP:	4.78
Molar Refractivity:	100.77
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