ContaminantDB: Nifuraldezone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:42:59 UTC

Update Date

2026-08-24 06:04:16 UTC

Accession Number

CHEM018961

Identification

Common Name

Nifuraldezone

Class

Small Molecule

Description

Nifuraldezone is an organic compound with the formula C7H6N4O5 and an average molecular weight of 226.15 g/mol. Nifuraldezone belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in one recorded source, specifically within household cleaning and consumer products such as tobacco smoke filters.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Carbamoyl-N-[(5-nitrofuran-2-yl)methylidene]methanehydrazonate	Generator

Chemical Formula

C₇H₆N₄O₅

Average Molecular Mass

226.148 g/mol

Monoisotopic Mass

226.034 g/mol

CAS Registry Number

3270-71-1

IUPAC Name

N'-[(5-nitrofuran-2-yl)methylideneamino]oxamide

Traditional Name

1-carbamoyl-N-[(5-nitrofuran-2-yl)methylidene]methanehydrazonic acid

SMILES

NC(=O)C(O)=NN=CC1=CC=C(O1)N(=O)=O

InChI Identifier

InChI=1S/C7H6N4O5/c8-6(12)7(13)10-9-3-4-1-2-5(16-4)11(14)15/h1-3H,(H2,8,12)(H,10,13)

InChI Key

AJSKOLZKIUMPPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Nitroaromatic compound
2-nitrofuran
Semioxamazone
Furan
Heteroaromatic compound
Carboxamide group
C-nitro compound
Primary carboxylic acid amide
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organoheterocyclic compound
Oxacycle
Organic zwitterion
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-0.23	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.67 m³·mol⁻¹	ChemAxon
Polarizability	19.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-1eea8bb64902855a970f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00b9-0190000000-40eafad9b4ccc7b09df0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r2l-9810000000-e18ca566f648b807046a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-6ff6af4b5622b8f0ffec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3390000000-e0b4dccab704728fa2c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-9000000000-98581a3e7767991e4305	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB11415

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

18637

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nifuraldezone (CHEM018961)

Structure for CHEM018961: Nifuraldezone