ContaminantDB: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:17 UTC

Update Date

2026-04-17 17:41:47 UTC

Accession Number

CHEM012753

Identification

Common Name

Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀Cl₂N₆O₄

Average Molecular Mass

657.550 g/mol

Monoisotopic Mass

656.171 g/mol

CAS Registry Number

5468-75-7

IUPAC Name

2-{2-[3,3'-dichloro-4'-(2-{1-[(2-methylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2-methylphenyl)-3-oxobutanimidic acid

Traditional Name

2-{2-[3,3'-dichloro-4'-(2-{1-[(2-methylphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-N-(2-methylphenyl)-3-oxobutanimidic acid

SMILES

CC(=O)C(N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC(C(C)=O)C(O)=NC1=CC=CC=C1C)C(O)=NC1=CC=CC=C1C

InChI Identifier

InChI=1S/C34H30Cl2N6O4/c1-19-9-5-7-11-27(19)37-33(45)31(21(3)43)41-39-29-15-13-23(17-25(29)35)24-14-16-30(26(36)18-24)40-42-32(22(4)44)34(46)38-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

InChI Key

LQZFGPJGXVFSTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

3,3'-disubstituted benzidines

Alternative Parents

Substituents

3,3'-disubstituted benzidine
Polychlorinated biphenyl
Chlorinated biphenyl
Chlorobenzene
Halobenzene
Toluene
Aryl chloride
Aryl halide
Beta-hydroxy ketone
Azo compound
Ketone
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
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	0.00093 g/L	ALOGPS
logP	6.73	ALOGPS
logP	9.75	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	0.56	ChemAxon
pKa (Strongest Basic)	1.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.24 m³·mol⁻¹	ChemAxon
Polarizability	68.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0910108000-39d517e24149a6c986b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-b20bc8799c4452dfb6e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6900000000-8f0e3b070dd4bfd77ac4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0291625000-4ba85df4055b55a0510f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pi0-0733964000-762d2f07461a14df7e68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-3940100000-a5425ca7aabd6d47642b	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

93006

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

Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo- (CHEM012753)

Structure for CHEM012753: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-