ContaminantDB: N,N'-Diacetylbenzidine

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:13:45 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016081

Identification

Common Name

<i>N</i>,<i>N</i>'-Diacetylbenzidine

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 2B

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,4'-Diacetylbenzidine	Kegg
N-{4'-[(1-hydroxyethylidene)amino]-[1,1'-biphenyl]-4-yl}ethanimidate	Generator
N,N'-diacetylbenzidine	MeSH

Chemical Formula

C₁₆H₁₆N₂O₂

Average Molecular Mass

268.316 g/mol

Monoisotopic Mass

268.121 g/mol

CAS Registry Number

613-35-4

IUPAC Name

N-{4'-[(1-hydroxyethylidene)amino]-[1,1'-biphenyl]-4-yl}ethanimidic acid

Traditional Name

N-{4'-[(1-hydroxyethylidene)amino]-[1,1'-biphenyl]-4-yl}ethanimidic acid

SMILES

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

InChI Identifier

InChI=1S/C16H16N2O2/c1-11(19)17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)

InChI Key

CZVHCFKUXGRABC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Acetanilide
N-acetylarylamine
Anilide
N-arylamide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

biphenyls (CHEBI:82308 )

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	0.013 g/L	ALOGPS
logP	2.84	ALOGPS
logP	3.55	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.53	ChemAxon
pKa (Strongest Basic)	1.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.43 m³·mol⁻¹	ChemAxon
Polarizability	30.2 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	splash10-016r-0090000000-80217b74b016c7ebb5e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0190000000-f985c559575c5ac88d35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6s-1590000000-b6cd06a5ef1538be22a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-f3ca05daddb537273482	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-1190000000-1dbbcdd6a1abbb53e4a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-4790000000-05b983bf0eb5eb9bfd3e	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

C19217

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

<i>N</i>,<i>N</i>'-Diacetylbenzidine (CHEM016081)

Structure for CHEM016081: <i>N</i>,<i>N</i>'-Diacetylbenzidine