ContaminantDB: N-{4-[2-(4-aminophenyl)diazen-1-yl]-3-methylphenyl}-2,3,4,5-tetrachloro-6-cyanobenzamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:43:08 UTC

Update Date

2016-11-09 01:23:03 UTC

Accession Number

CHEM044117

Identification

Common Name

N-{4-[2-(4-aminophenyl)diazen-1-yl]-3-methylphenyl}-2,3,4,5-tetrachloro-6-cyanobenzamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₁₃Cl₄N₅O

Average Molecular Mass

493.170 g/mol

Monoisotopic Mass

490.987 g/mol

CAS Registry Number

106276-78-2

IUPAC Name

N-{4-[2-(4-aminophenyl)diazen-1-yl]-3-methylphenyl}-2,3,4,5-tetrachloro-6-cyanobenzamide

Traditional Name

N-{4-[2-(4-aminophenyl)diazen-1-yl]-3-methylphenyl}-2,3,4,5-tetrachloro-6-cyanobenzamide

SMILES

CC1=CC(NC(=O)C2=C(C#N)C(Cl)=C(Cl)C(Cl)=C2Cl)=CC=C1N=NC1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C21H13Cl4N5O/c1-10-8-13(6-7-15(10)30-29-12-4-2-11(27)3-5-12)28-21(31)16-14(9-26)17(22)19(24)20(25)18(16)23/h2-8H,27H2,1H3,(H,28,31)

InChI Key

YCZPFUMOBKHTNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Sulfanilide
1,2-dichlorobenzene
Phenol ether
Phenoxy compound
Chlorobenzene
Halobenzene
Aryl chloride
Organosulfonic acid amide
Organic sulfonic acid amide
Aryl halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ether
Organopnictogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Organosulfur compound
Alkyl chloride
Organic nitrogen compound
Alkyl halide
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	0.0013 g/L	ALOGPS
logP	6.47	ALOGPS
logP	7.43	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.81	ChemAxon
pKa (Strongest Basic)	3.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.59 m³·mol⁻¹	ChemAxon
Polarizability	47.96 Å³	ChemAxon
Number of Rings	3	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	splash10-006x-0122900000-d1c88ff01c85a07fbb9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0093300000-ff2251c313c3b2b1d554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3393000000-be8c35a4ee0f44c1d069	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0101900000-eb03b9ebc924eb138802	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053i-1554900000-18ec3f9fdfacbf53904e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1931000000-0bd6dd8da6f44e96786e	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

Not Available

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

N-{4-[2-(4-aminophenyl)diazen-1-yl]-3-methylphenyl}-2,3,4,5-tetrachloro-6-cyanobenzamide (CHEM044117)

Structure for CHEM044117: N-{4-[2-(4-aminophenyl)diazen-1-yl]-3-methylphenyl}-2,3,4,5-tetrachloro-6-cyanobenzamide