ContaminantDB: C.I. Disperse Yellow 3

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:43:35 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004395

Identification

Common Name

C.I. Disperse Yellow 3

Class

Small Molecule

Description

An azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-((6-Hydroxy-m-tolyl)azo)acetanilide	ChEBI
4-Acetamido-2'-hydroxy-5'-methylazobenzene	ChEBI
Disperse yellow 3	ChEBI
N-[4-[2-(2-Hydroxy-5-methylphenyl)diazenyl]phenyl]-acetamide	ChEBI
N-{4-[(e)-2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}ethanimidate	Generator

Chemical Formula

C₁₅H₁₅N₃O₂

Average Molecular Mass

269.304 g/mol

Monoisotopic Mass

269.116 g/mol

CAS Registry Number

2832-40-8

IUPAC Name

N-{4-[(E)-2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(E)-2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}ethanimidic acid

SMILES

CC(O)=NC1=CC=C(C=C1)\N=N\C1=C(O)C=CC(C)=C1

InChI Identifier

InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+

InChI Key

PXOZAFXVEWKXED-ISLYRVAYSA-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
P-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Azo compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:53617 )
azobenzenes (CHEBI:53617 )

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	0.029 g/L	ALOGPS
logP	3.97	ALOGPS
logP	4.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	1.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.02 m³·mol⁻¹	ChemAxon
Polarizability	29.5 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	splash10-00fr-0290000000-5d72067bbd0d098de7e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3290000000-d30b66a853457afe1aba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03mj-3930000000-c549fec5feb9edb42812	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0490000000-c82dfad79703a03618fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00vi-2690000000-1722bdf4330dd47904c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06xw-2900000000-1dc424fa33fa413fa9d0	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

53617

PubChem Compound ID

Not Available

Kegg Compound ID

C19412

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18844695

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21616561

C.I. Disperse Yellow 3 (CHEM004395)

Structure for CHEM004395: C.I. Disperse Yellow 3