Butanamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2-chlorophenyl)-3-oxo- (CED0175444)

Record Information

Version

1.0

Creation Date

2016-05-19 04:12:56 UTC

Update Date

2026-08-19 13:53:41 UTC

SynCED ID

CED0175444

Secondary Accession Numbers

CHEM013451

Identification

Common Name

Butanamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2-chlorophenyl)-3-oxo-

Class

Small Molecule

Description

Butanamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2-chlorophenyl)-3-oxo- is an organic compound with the formula C16H12Cl2N4O4 and an average molecular weight of 395.20 g/mol. Butanamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2-chlorophenyl)-3-oxo- belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is used industrially as a dye and a pigment. It has been identified in one recorded source, specifically within drinking water and water supplies. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-(4-Chloro-2-nitrophenyl)diazen-1-yl]-N-(2-chlorophenyl)-3-oxobutanimidate	Generator

Chemical Formula

C₁₆H₁₂Cl₂N₄O₄

Average Molecular Mass

395.200 g/mol

Monoisotopic Mass

394.024 g/mol

CAS Registry Number

6486-23-3

IUPAC Name

2-[2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(2-chlorophenyl)-3-oxobutanimidic acid

Traditional Name

2-[2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(2-chlorophenyl)-3-oxobutanimidic acid

SMILES

CC(=O)C(N=NC1=C(C=C(Cl)C=C1)N(=O)=O)C(O)=NC1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C16H12Cl2N4O4/c1-9(23)15(16(24)19-12-5-3-2-4-11(12)18)21-20-13-7-6-10(17)8-14(13)22(25)26/h2-8,15H,1H3,(H,19,24)

InChI Key

QTSNFLIDNYOATQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Beta-hydroxy ketone
Azo compound
Organic nitro compound
Ketone
C-nitro compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic zwitterion
Organohalogen compound
Carbonyl group
Organochloride
Organonitrogen compound
Organooxygen 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.0037 g/L	ALOGPS
logP	4.49	ALOGPS
logP	5.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.17 m³·mol⁻¹	ChemAxon
Polarizability	36.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-0109000000-470cc011192163308bf0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-0239000000-13a156959fc22dd5c079	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pi3-6940000000-66ab6d0f16762e2f42b3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0009000000-73846d4accfa13c26c40	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-0609000000-eec6d8f30cf7f0a4baeb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-5e4b2e538a36154b17dd	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2617.0 Log mg/kg [1500:4700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	PubChem
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	Textiles, leather & furnishings	PubChem
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem
CEDs000717	Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.	Paper, pulp & fiber products	PubChem
CEDs000720	Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.	Paper, pulp & fiber products	PubChem
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.261 Low confidence Statistical Significance 0.6264 Supporting Reference Compounds 1022 E-value 4876.55
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.31 Statistical Significance 0.1185 Supporting Reference Compounds 425 E-value 922.903
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.289 Low confidence Statistical Significance 0.0396 Supporting Reference Compounds 115 E-value 308.361
Click to view 3D structure	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.243 Low confidence Statistical Significance 0.0036 Supporting Reference Compounds 1 E-value 27.87
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.282 Low confidence Statistical Significance 0.1305 Supporting Reference Compounds 343 E-value 1015.85
Click to view 3D structure	Zinc finger protein mex-5	Q9XUB2	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.301 Statistical Significance 0.0136 Supporting Reference Compounds 88 E-value 106.264
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.31 Statistical Significance 0.0274 Supporting Reference Compounds 104 E-value 213.696
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.289 Low confidence Statistical Significance 0.072 Supporting Reference Compounds 125 E-value 560.514
Click to view 3D structure	Phospholipase A2	P04054	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.301 Statistical Significance 0.022 Supporting Reference Compounds 70 E-value 171.268
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.301 Statistical Significance 0.0253 Supporting Reference Compounds 80 E-value 196.803
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.289 Low confidence Statistical Significance 0.1746 Supporting Reference Compounds 296 E-value 1359.56
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.289 Low confidence Statistical Significance 0.1617 Supporting Reference Compounds 226 E-value 1258.9
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.289 Low confidence Statistical Significance 0.1619 Supporting Reference Compounds 227 E-value 1260.69
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.238 Low confidence Statistical Significance 0.0797 Supporting Reference Compounds 117 E-value 620.38
Click to view 3D structure	Sodium-dependent organic anion transporter	Q3KNW5	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.253 Low confidence Statistical Significance 0.0093 Supporting Reference Compounds 3 E-value 72.789
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.256 Low confidence Statistical Significance 0.1476 Supporting Reference Compounds 166 E-value 1148.98
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.301 Statistical Significance 0.052 Supporting Reference Compounds 58 E-value 404.894
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.269 Low confidence Statistical Significance 0.093 Supporting Reference Compounds 117 E-value 724.231
Click to view 3D structure	Calpain-2 catalytic subunit	P43367	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.278 Low confidence Statistical Significance 0.0558 Supporting Reference Compounds 63 E-value 434.321
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.238 Low confidence Statistical Significance 0.1401 Supporting Reference Compounds 126 E-value 1090.9
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.238 Low confidence Statistical Significance 0.1568 Supporting Reference Compounds 205 E-value 1220.83
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.242 Low confidence Statistical Significance 0.7487 Supporting Reference Compounds 1245 E-value 5828.34
Click to view 3D structure	High affinity choline transporter 1	Q9GZV3	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.284 Low confidence Statistical Significance 0.0534 Supporting Reference Compounds 75 E-value 415.637
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.232 Low confidence Statistical Significance 0.417 Supporting Reference Compounds 532 E-value 3246.47
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.235 Low confidence Statistical Significance 0.0875 Supporting Reference Compounds 95 E-value 680.947