ContaminantDB: Nifursol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:35:18 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018846

Identification

Common Name

Nifursol

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3,5-dinitro-N-[(1E)-(5-nitrofuran-2-yl)methylidene]benzene-1-carbohydrazonate	Generator
3,5-Dinitrosalicylic acid-(5-nitrofurfurylidene)hydrazide	MeSH

Chemical Formula

C₁₂H₇N₅O₉

Average Molecular Mass

365.214 g/mol

Monoisotopic Mass

365.024 g/mol

CAS Registry Number

16915-70-1

IUPAC Name

2-hydroxy-3,5-dinitro-N-[(1E)-(5-nitrofuran-2-yl)methylidene]benzene-1-carbohydrazonic acid

Traditional Name

nifursol

SMILES

[H]\C(=N/N=C(O)C1=C(O)C(=CC(=C1)N(=O)=O)N(=O)=O)C1=CC=C(O1)N(=O)=O

InChI Identifier

InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+

InChI Key

XXUXXCZCUGIGPP-WLRTZDKTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Dinitrophenol
Salicylamide
Salicylic acid or derivatives
Benzoic acid or derivatives
Nitrobenzene
Nitroaromatic compound
Benzoyl
2-nitrofuran
Monocyclic benzene moiety
Furan
Heteroaromatic compound
Vinylogous acid
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Oxacycle
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic zwitterion
Organopnictogen compound
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	0.032 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	215.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.36 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	2	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	splash10-014i-0009000000-52d2ad33b2602d095d84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0009000000-6491154f9bc1ba36506a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg1-0794000000-d0cdb69edde81999d85b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-4b115228c8f4a4f191f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-f354f16ff072afad0807	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uk9-9100000000-157dca249ec94901bceb	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

Not Available

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

9570327

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

Nifursol (CHEM018846)

Structure for CHEM018846: Nifursol