Sodium 2,2'-thiobis(5-(4-ethoxyphenylazo)benzenesulphonate (CED0091410)

Record Information

Version

1.0

Creation Date

2026-04-05 22:01:30 UTC

Update Date

2026-08-22 08:13:00 UTC

SynCED ID

CED0091410

Secondary Accession Numbers

CHEM110367

Identification

Common Name

Sodium 2,2'-thiobis(5-(4-ethoxyphenylazo)benzenesulphonate

Class

Small Molecule

Description

Sodium 2,2'-thiobis(5-(4-ethoxyphenylazo)benzenesulphonate belongs to the azobenzenes, a class of organoheterocyclic compounds within the organic compounds. With an average molecular weight of 686.70 g/mol, Sodium 2,2'-thiobis(5-(4-ethoxyphenylazo)benzenesulphonate is a heavy molecule. Its chemical formula is C28H26N4O8S3.2Na.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆N₄O₈S₃.₂Na

Average Molecular Mass

686.700 g/mol

Monoisotopic Mass

686.055 g/mol

CAS Registry Number

13390-47-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C28H26N4O8S3.2Na/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)42(33,34)35)41-26-16-10-22(18-28(26)43(36,37)38)32-30-20-7-13-24(14-8-20)40-4-2;;/h5-18H,3-4H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/rC28H24N4Na2O8S3/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)44(35,36)41-33)43-26-16-10-22(18-28(26)45(37,38)42-34)32-30-20-7-13-24(14-8-20)40-4-2/h5-18H,3-4H2,1-2H3

InChI Key

VSSMQLIMSVAUDK-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
2180.0 Log mg/kg [1200:3900]	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
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	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
CEDs000641	Foam Dyeing?Foam dyeing is a textile dyeing technique that utilizes a foaming agent to create a dye solution in a gaseous form, allowing for the application of dyes onto fabrics.	Textiles, leather & furnishings	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
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
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
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Carbonic anhydrase	Q50565	Methanobacterium thermoautotrophicum	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 8.30e-04 Supporting Reference Compounds 1 E-value 6.46149
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.288 Low confidence Statistical Significance 0.0956 Supporting Reference Compounds 372 E-value 744.161
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.288 Low confidence Statistical Significance 0.0848 Supporting Reference Compounds 332 E-value 659.85
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.288 Low confidence Statistical Significance 0.1584 Supporting Reference Compounds 472 E-value 1233.37
Click to view 3D structure	Aryl hydrocarbon receptor	O02747	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.333 Statistical Significance 0.0033 Supporting Reference Compounds 7 E-value 25.6902
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.288 Low confidence Statistical Significance 0.0229 Supporting Reference Compounds 55 E-value 178.275
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.257 Low confidence Statistical Significance 0.1559 Supporting Reference Compounds 269 E-value 1214.06
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.333 Statistical Significance 0.0626 Supporting Reference Compounds 201 E-value 487.414
Click to view 3D structure	Lymphotoxin-alpha	P01374	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.288 Low confidence Statistical Significance 0.1146 Supporting Reference Compounds 242 E-value 891.996
Click to view 3D structure	STE20/SPS1-related proline-alanine-rich protein kinase	O88506	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 0.0169 Supporting Reference Compounds 1 E-value 131.332
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.288 Low confidence Statistical Significance 0.1064 Supporting Reference Compounds 172 E-value 828.082
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.288 Low confidence Statistical Significance 0.043 Supporting Reference Compounds 78 E-value 334.596
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.288 Low confidence Statistical Significance 0.0349 Supporting Reference Compounds 70 E-value 271.46
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.247 Low confidence Statistical Significance 0.1983 Supporting Reference Compounds 258 E-value 1543.98
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.244 Low confidence Statistical Significance 0.2605 Supporting Reference Compounds 400 E-value 2027.74
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.288 Low confidence Statistical Significance 0.082 Supporting Reference Compounds 157 E-value 638.597
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.244 Low confidence Statistical Significance 0.1532 Supporting Reference Compounds 166 E-value 1192.81
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.257 Low confidence Statistical Significance 0.1663 Supporting Reference Compounds 198 E-value 1294.79
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.244 Low confidence Statistical Significance 0.2399 Supporting Reference Compounds 292 E-value 1867.91
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.278 Low confidence Statistical Significance 0.5942 Supporting Reference Compounds 793 E-value 4625.57
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.244 Low confidence Statistical Significance 0.1403 Supporting Reference Compounds 105 E-value 1092.3
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.288 Low confidence Statistical Significance 0.2993 Supporting Reference Compounds 407 E-value 2330.18
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.232 Low confidence Statistical Significance 0.3562 Supporting Reference Compounds 425 E-value 2773.38
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P22770	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0053 Supporting Reference Compounds 1 E-value 41.0265