ContaminantDB: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-chloro-2,5-dimethoxyphenyl)-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 05:03:59 UTC

Update Date

2016-11-09 01:15:17 UTC

Accession Number

CHEM015785

Identification

Common Name

Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-

Class

Small Molecule

Description

Not Available

Contaminant Sources

OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Chloro-2,5-dimethoxyphenyl)-2-{2-[3,3'-dichloro-4'-(2-{1-[(4-chloro-2,5-dimethoxyphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-3-oxobutanimidate	Generator

Chemical Formula

C₃₆H₃₂Cl₄N₆O₈

Average Molecular Mass

818.490 g/mol

Monoisotopic Mass

816.104 g/mol

CAS Registry Number

5567-15-7

IUPAC Name

N-(4-chloro-2,5-dimethoxyphenyl)-2-{2-[3,3'-dichloro-4'-(2-{1-[(4-chloro-2,5-dimethoxyphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-3-oxobutanimidic acid

Traditional Name

N-(4-chloro-2,5-dimethoxyphenyl)-2-{2-[3,3'-dichloro-4'-(2-{1-[(4-chloro-2,5-dimethoxyphenyl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)-[1,1'-biphenyl]-4-yl]diazen-1-yl}-3-oxobutanimidic acid

SMILES

COC1=CC(N=C(O)C(N=NC2=C(Cl)C=C(C=C2)C2=CC(Cl)=C(C=C2)N=NC(C(C)=O)C(O)=NC2=C(OC)C=C(Cl)C(OC)=C2)C(C)=O)=C(OC)C=C1Cl

InChI Identifier

InChI=1S/C36H32Cl4N6O8/c1-17(47)33(35(49)41-27-15-29(51-3)23(39)13-31(27)53-5)45-43-25-9-7-19(11-21(25)37)20-8-10-26(22(38)12-20)44-46-34(18(2)48)36(50)42-28-16-30(52-4)24(40)14-32(28)54-6/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)

InChI Key

NKXPXRNUMARIMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-keto acid
Fatty acyl
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.00079 g/L	ALOGPS
logP	6.82	ALOGPS
logP	9.96	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.12	ChemAxon
pKa (Strongest Basic)	-0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	185.68 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	210.62 m³·mol⁻¹	ChemAxon
Polarizability	81.05 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	splash10-00kr-0930021460-08d332f7b7155c79e15c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-23243b4863a0791f2de5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-2330b2d8773f4576792e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00m0-0192063050-c6ddc8a4495741cbf93e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k9i-0334194610-6bf868b3ef386ed66c21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-1492220000-1ccbc97fd4e6ec8ffd57	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

21733

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-(4-chloro-2,5-dimethoxyphenyl)-3-oxo- (CHEM015785)

Structure for CHEM015785: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-