Metabolomics Structure Database

 
MW REGNO: 42957
Common Name:Sulfacetamide
Systematic Name:N-[(4-aminobenzene)sulfonyl]acetamide
RefMet Name:Sulfacetamide
Synonyms: [PubChem Synonyms]
Exact Mass:
214.0412 (neutral)    Calculate m/z:
Formula:C8H10N2O3S
InChIKey:SKIVFJLNDNKQPD-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzenesulfonamides [C0000031]
ClassyFire direct parent:Aminobenzenesulfonamides [C0001925]
SMILES:CC(=O)NS(=O)(=O)c1ccc(cc1)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5320
CHEBI ID:63845
HMDB ID:HMDB0014772
Chemspider ID:5129
EPA CompTox DB:DTXCID406060
Plant Metabolite Hub(Pmhub):MS000001234

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 180.02 Å3 molecule-1  
Toplogical Polar Sufrace Area: 89.26 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 1.17  
Molar Refractivity: 51.90  
Fraction sp3 Carbons: 0.12  
sp3 Carbons: 1  

Human Pathway links:

REACTOME pathways containing this metabolite

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

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