ContaminantDB: Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:02:08 UTC

Update Date

2026-04-17 17:45:00 UTC

Accession Number

CHEM012804

Identification

Common Name

Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₃H₃₅Cl₅N₈O₆

Average Molecular Mass

937.050 g/mol

Monoisotopic Mass

934.112 g/mol

CAS Registry Number

5580-57-4

IUPAC Name

4-chloro-N-(3-chloro-2-methylphenyl)-3-{2-[1-({5-chloro-4-[2-(2-{2-chloro-5-[(3-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]-2-methylphenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzene-1-carboximidic acid

Traditional Name

SMILES

CC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=CC=CC(Cl)=C1C)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=CC=CC(Cl)=C2C)C(C)=O)C=C1C

InChI Identifier

InChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)

InChI Key

PFTIMORLWNOYIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Anilide
Diaminotoluene
N-arylamide
Halobenzene
Toluene
Chlorobenzene
Aryl chloride
Fatty amide
Aryl halide
1,3-dicarbonyl compound
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Ketone
Azo compound
Carboxamide group
Secondary carboxylic acid amide
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen 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	0.00059 g/L	ALOGPS
logP	7.73	ALOGPS
logP	13.27	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	1.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	206.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	250.62 m³·mol⁻¹	ChemAxon
Polarizability	94.17 Å³	ChemAxon
Number of Rings	5	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	splash10-00ko-0324025119-3956463b808a8a48148d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0945144602-33facad686a5b0cb145a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-0935110100-63ffbcd1017fa88073a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0093004005-3d4e79ec9441e6fb8324	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-0129021041-ea96270702f87082d051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1592010000-749647cbaffee7e2d165	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

110674

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

Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)- (CHEM012804)

Structure for CHEM012804: Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bis[4-chloro-N-(3-chloro-2-methylphenyl)-