ContaminantDB: Propanenitrile, 3-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:13:57 UTC

Update Date

2016-11-09 01:14:06 UTC

Accession Number

CHEM009959

Identification

Common Name

Propanenitrile, 3-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₅Cl₂N₅O₂

Average Molecular Mass

392.240 g/mol

Monoisotopic Mass

391.060 g/mol

CAS Registry Number

13301-61-6

IUPAC Name

3-({4-[2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)propanenitrile

Traditional Name

3-({4-[2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)propanenitrile

SMILES

CCN(CCC#N)C1=CC=C(C=C1)N=NC1=C(Cl)C=C(C=C1Cl)N(=O)=O

InChI Identifier

InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3

InChI Key

KHZRTXVUEZJYNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Nitrobenzene
1,3-dichlorobenzene
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Organic nitro compound
Tertiary amine
Azo compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carbonitrile
Nitrile
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0073 g/L	ALOGPS
logP	5.77	ALOGPS
logP	5.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	2.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.25 m³·mol⁻¹	ChemAxon
Polarizability	38.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0006-0009000000-0a0578fb9a2336269db6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004m-0009000000-62f0e66ae5f5d3f143a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f92-8945000000-13dc42f68c9747c500ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-4eec51a1cddc82a11ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-56261d8515fcbf8ec183	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ds-4942000000-f6a8a0b8be5f9ffe1009	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

83322

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

Propanenitrile, 3-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]- (CHEM009959)

Structure for CHEM009959: Propanenitrile, 3-[[4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]-