ContaminantDB: 3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide]

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:26:37 UTC

Update Date

2026-08-22 19:35:10 UTC

Accession Number

CHEM045558

Identification

Common Name

3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide]

Class

Small Molecule

Description

3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide] belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 1,229 g/mol, 3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide] is a heavy molecule. It has the chemical formula C55H37Cl5F6N8O8. This compound is used as an industrial pigment. It has been recorded as being released from drinking water and water supply sources, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₅H₃₇Cl₅F₆N₈O₈

Average Molecular Mass

1229.190 g/mol

Monoisotopic Mass

1226.108 g/mol

CAS Registry Number

79953-85-8

IUPAC Name

4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide

Traditional Name

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

SMILES

CC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=C(OC2=CC=C(Cl)C=C2)C=CC(=C1)C(F)(F)F)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(OC3=CC=C(Cl)C=C3)C=CC(=C2)C(F)(F)F)C(C)=O)C=C1C

InChI Identifier

InChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)

InChI Key

VOCMTGRPDQPZFA-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
Benzimidazole
Phenoxy compound
Phenol ether
N-arylamide
Alkyl aryl ether
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Azole
Heteroaromatic compound
Imidazole
Azo compound
Carboxamide group
Ketone
Secondary carboxylic acid amide
Urea
Organoheterocyclic compound
Azacycle
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0002 g/L	ALOGPS
logP	8.57	ALOGPS
logP	17	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	225.42 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	304.97 m³·mol⁻¹	ChemAxon
Polarizability	113.92 Å³	ChemAxon
Number of Rings	7	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	splash10-0550-0190221301-4b7d84dc4a591b877baa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-4391276317-8ea96306410c44ab7cc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1984563102-68029023fe3495ae987b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0280951800-2a31691772b6553b0b73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1810293400-d0a439246ae080daa4f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-3564922200-ae8ae20dccdc66dcafd9	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

16131214

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

3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide] (CHEM045558)

Structure for CHEM045558: 3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide]