Metabolomics Structure Database

 
MW REGNO: 42715
Common Name:Nitrofurazone
Systematic Name:[(E)-[(5-nitrofuran-2-yl)methylidene]amino]urea
RefMet Name:Nitrofurazone
Synonyms: [PubChem Synonyms]
Exact Mass:
198.0389 (neutral)    Calculate m/z:
Formula:C6H6N4O4
InChIKey:IAIWVQXQOWNYOU-FPYGCLRLSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Furans [C0000076]
ClassyFire subclass:Nitrofurans [C0000194]
ClassyFire direct parent:Nitrofurans [C0000194]
Massbank MS spectra:View MS spectra
SMILES:c1cc([N+](=O)[O-])oc1/C=N/NC(=O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5447130
CHEBI ID:170239
HMDB ID:HMDB0014480
KEGG ID:C08042
Chemspider ID:4566720
EPA CompTox DB:DTXCID801037062
Plant Metabolite Hub(Pmhub):MS000001210

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 155.06 Å3 molecule-1  
Toplogical Polar Sufrace Area: 123.76 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 6  
logP: 0.19  
Molar Refractivity: 45.68  
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

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