ContaminantDB: Nitrovin

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:14:08 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016090

Identification

Common Name

Nitrovin

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Difurazone	Kegg
Nitrovin	MeSH

Chemical Formula

C₁₄H₁₂N₆O₆

Average Molecular Mass

360.286 g/mol

Monoisotopic Mass

360.082 g/mol

CAS Registry Number

804-36-4

IUPAC Name

N-{[(1E,4E)-1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene]amino}guanidine

Traditional Name

nitrovin

SMILES

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

InChI Identifier

InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+

InChI Key

XQCFHQBGMWUEMY-ZPUQHVIOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Nitrofurans

Direct Parent

Nitrofurans

Alternative Parents

Substituents

Nitroaromatic compound
2-nitrofuran
Heteroaromatic compound
Guanidine
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82516 )
furans (CHEBI:82516 )

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	0.031 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.29	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	6.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.77 m³·mol⁻¹	ChemAxon
Polarizability	34.11 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	splash10-03di-0009000000-60e812d201b0312519b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1009000000-53b593cbc130583c8014	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9145000000-62c49686d8409126c8f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2009000000-b53cf5ba95ff9b376327	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9004000000-cc0a2b78e25bbb94e1bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-70f6db468be9f1cb2b5c	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

6252910

Kegg Compound ID

C19487

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nitrovin (CHEM016090)

Structure for CHEM016090: Nitrovin