ContaminantDB: 4,6-dinitro-2,1,3-benzoxadiazole 1-oxide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:24:32 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044598

Identification

Common Name

4,6-dinitro-2,1,3-benzoxadiazole 1-oxide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
DNBF CPD	MeSH

Chemical Formula

C₆H₂N₄O₆

Average Molecular Mass

226.104 g/mol

Monoisotopic Mass

225.997 g/mol

CAS Registry Number

5128-28-9

IUPAC Name

4,6-dinitro-2,1lambda5,3-benzoxadiazol-1-one

Traditional Name

4,6-dinitro-2,1lambda5,3-benzoxadiazol-1-one

SMILES

O=N(=O)C1=CC2=N(=O)ON=C2C(=C1)N(=O)=O

InChI Identifier

InChI=1S/C6H2N4O6/c11-8(12)3-1-4(9(13)14)6-5(2-3)10(15)16-7-6/h1-2H

InChI Key

YHBBUAULQKLKMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxadiazoles

Sub Class

Not Available

Direct Parent

Benzoxadiazoles

Alternative Parents

Substituents

Benzoxadiazole
Nitroaromatic compound
Furoxan
Benzenoid
Azole
Furazan
Heteroaromatic compound
Oxadiazole
C-nitro compound
Organic nitro compound
Organic oxoazanium
Azacycle
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.14 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.99	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	19.83	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	143.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.08 m³·mol⁻¹	ChemAxon
Polarizability	16.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-0090000000-1b141fc9662afe5e5de5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-1b141fc9662afe5e5de5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0090000000-1b141fc9662afe5e5de5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-4c0cf979b761eb154d72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-4c0cf979b761eb154d72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-4c0cf979b761eb154d72	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

78802

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

4,6-dinitro-2,1,3-benzoxadiazole 1-oxide (CHEM044598)

Structure for CHEM044598: 4,6-dinitro-2,1,3-benzoxadiazole 1-oxide