5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-5-methyl-2-sulfophenyl]-4-methylbenzenesulfonic acid (CED0137107)

Record Information

Version

1.0

Creation Date

2026-08-22 11:26:39 UTC

Update Date

2026-08-22 11:26:39 UTC

SynCED ID

CED0137107

Secondary Accession Numbers

CHEM214144

Identification

Common Name

5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-5-methyl-2-sulfophenyl]-4-methylbenzenesulfonic acid

Class

Small Molecule

Description

5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-5-methyl-2-sulfophenyl]-4-methylbenzenesulfonic acid belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the formula C34H30N6Na2O10S2. With an average molecular weight of 792.70 g/mol, 5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-5-methyl-2-sulfophenyl]-4-methylbenzenesulfonic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀N₆Na₂O₁₀S₂

Average Molecular Mass

792.700 g/mol

Monoisotopic Mass

792.126 g/mol

CAS Registry Number

2429-76-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C34H32N6O10S2.2Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;;/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2

InChI Key

BASONKABNAOEDG-UHFFFAOYSA-L

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5854.0 Log mg/kg [3300:10000]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
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	Not Available
CEDs000645	Inorganic Fibres?Inorganic fibres, such as asbestos, glass wool, and ceramic fibres, are used in various applications due to their thermal resistance, strength, and durability.	Textiles, leather & furnishings	Not Available
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	Not Available
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	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

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	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.304 Statistical Significance 0.0468 Supporting Reference Compounds 118 E-value 364.646
Click to view 3D structure	CREB-binding protein	Q92793	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.339 Statistical Significance 0.0096 Supporting Reference Compounds 66 E-value 74.5796
Click to view 3D structure	Transitional endoplasmic reticulum ATPase	Q01853	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	Sentrin-specific protease 3	Q9H4L4	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.256 Low confidence Statistical Significance 1.60e-04 Supporting Reference Compounds 3 E-value 1.24559
Click to view 3D structure	Sentrin-specific protease 2	Q9HC62	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.256 Low confidence Statistical Significance 0.003 Supporting Reference Compounds 10 E-value 23.4326
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.27 Low confidence Statistical Significance 0.1087 Supporting Reference Compounds 197 E-value 846.065
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.237 Low confidence Statistical Significance 0.0118 Supporting Reference Compounds 31 E-value 91.8621
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.237 Low confidence Statistical Significance 0.0133 Supporting Reference Compounds 38 E-value 103.384
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.234 Low confidence Statistical Significance 0.2348 Supporting Reference Compounds 296 E-value 1827.82
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.234 Low confidence Statistical Significance 0.0646 Supporting Reference Compounds 112 E-value 502.595
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.237 Low confidence Statistical Significance 0.0185 Supporting Reference Compounds 49 E-value 144.099
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.234 Low confidence Statistical Significance 0.0479 Supporting Reference Compounds 69 E-value 372.742
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.234 Low confidence Statistical Significance 0.0909 Supporting Reference Compounds 109 E-value 707.961
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.254 Low confidence Statistical Significance 0.2489 Supporting Reference Compounds 237 E-value 1937.59
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.234 Low confidence Statistical Significance 0.3358 Supporting Reference Compounds 425 E-value 2614.49
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.234 Low confidence Statistical Significance 0.0222 Supporting Reference Compounds 60 E-value 172.514
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.232 Low confidence Statistical Significance 0.2863 Supporting Reference Compounds 269 E-value 2228.67
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.239 Low confidence Statistical Significance 0.0591 Supporting Reference Compounds 104 E-value 460.4
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.236 Low confidence Statistical Significance 0.0128 Supporting Reference Compounds 36 E-value 99.3356
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.232 Low confidence Statistical Significance 0.3686 Supporting Reference Compounds 400 E-value 2869.68
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.239 Low confidence Statistical Significance 0.241 Supporting Reference Compounds 198 E-value 1875.85
Click to view 3D structure	Bromodomain-containing protein 7	Q9NPI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.254 Low confidence Statistical Significance 0.0217 Supporting Reference Compounds 33 E-value 168.699
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.232 Low confidence Statistical Significance 0.2322 Supporting Reference Compounds 176 E-value 1807.43
Click to view 3D structure	Matrix metalloproteinase-16	P51512	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.232 Low confidence Statistical Significance 0.0655 Supporting Reference Compounds 29 E-value 510.302
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.27 Low confidence Statistical Significance 0.1685 Supporting Reference Compounds 130 E-value 1312.07