Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C6H6N4O4
InChIKey:	IAIWVQXQOWNYOU-FPYGCLRLSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Furans
ClassyFire subclass:	Nitrofurans
ClassyFire direct parent:	Nitrofurans
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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5447130
CHEBI ID:	170239
HMDB ID:	HMDB0014480
KEGG ID:	C08042
Chemspider ID:	4566720
EPA CompTox DB:	DTXCID90944
Plant Metabolite Hub(Pmhub):	MS000001210

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.