ContaminantDB: Diacetylaminoazotoluene

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:10:55 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016015

Identification

Common Name

Diacetylaminoazotoluene

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 3
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pellidole	Kegg
Periphermine	Kegg

Chemical Formula

C₁₈H₁₉N₃O₂

Average Molecular Mass

309.369 g/mol

Monoisotopic Mass

309.148 g/mol

CAS Registry Number

83-63-6

IUPAC Name

N-acetyl-N-{2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]phenyl}acetamide

Traditional Name

diacetazotol

SMILES

CC(=O)N(C(C)=O)C1=CC=C(C=C1C)\N=N\C1=CC=CC=C1C

InChI Identifier

InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+

InChI Key

YIEDSISPYKQADU-FMQUCBEESA-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
Acetanilide
Anilide
Toluene
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
Carboxylic acid imide
Dicarboximide
Acetamide
Azo compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

azobenzenes (CHEBI:81046 )

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	0.0035 g/L	ALOGPS
logP	4.03	ALOGPS
logP	4.27	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	18.94	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.11 m³·mol⁻¹	ChemAxon
Polarizability	33.98 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	splash10-03di-0229000000-dbf94183c15ca114e3ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3679000000-9841d0fce74c445f8af7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-3910000000-4e12c02ef7a94bc7f720	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0119000000-86f423553bff15aad2e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-0495000000-d2dfd65e160227144d37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2910000000-e37578a9d5c255e8bcce	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

C17380

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Diacetylaminoazotoluene (CHEM016015)

Structure for CHEM016015: Diacetylaminoazotoluene