Disodium 2,2'-(5,8-dihydroxy-9,10-dioxoanthracene-1,4-diyldiimino)bis(5-methylbenzenesulphonate (CED0091393)

Record Information

Version

1.0

Creation Date

2026-04-05 19:37:55 UTC

Update Date

2026-08-22 08:05:52 UTC

SynCED ID

CED0091393

Secondary Accession Numbers

CHEM107295

Identification

Common Name

Disodium 2,2'-(5,8-dihydroxy-9,10-dioxoanthracene-1,4-diyldiimino)bis(5-methylbenzenesulphonate

Class

Small Molecule

Description

Disodium 2,2'-(5,8-dihydroxy-9,10-dioxoanthracene-1,4-diyldiimino)bis(5-methylbenzenesulphonate belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. It is categorized under the superclass of benzenoids and has the chemical formula C28H22N2O10S2.2Na. With an average molecular weight of 654.60 g/mol, Disodium 2,2'-(5,8-dihydroxy-9,10-dioxoanthracene-1,4-diyldiimino)bis(5-methylbenzenesulphonate is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂N₂O₁₀S₂.₂Na

Average Molecular Mass

654.600 g/mol

Monoisotopic Mass

654.035 g/mol

CAS Registry Number

4430-16-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-8-18(30-16-6-4-14(2)12-22(16)42(38,39)40)24-23(17)27(33)25-19(31)9-10-20(32)26(25)28(24)34;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/rC28H20N2Na2O10S2/c1-13-3-5-15(21(11-13)43(37,38)41-31)29-17-7-8-18(30-16-6-4-14(2)12-22(16)44(39,40)42-32)24-23(17)27(35)25-19(33)9-10-20(34)26(25)28(24)36/h3-12,29-30,33-34H,1-2H3

InChI Key

LERIXBKRKBHLHG-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
8199.0 Log mg/kg [4600:15000]	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
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	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
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	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
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
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	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.407 Statistical Significance 0.0102 Supporting Reference Compounds 296 E-value 79.4841
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.346 Statistical Significance 0.003 Supporting Reference Compounds 49 E-value 23.0434
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.346 Statistical Significance 0.0079 Supporting Reference Compounds 96 E-value 61.7344
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.346 Statistical Significance 0.0063 Supporting Reference Compounds 104 E-value 48.8893
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.303 Statistical Significance 0.0023 Supporting Reference Compounds 36 E-value 17.8275
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.286 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 31 E-value 35.7328
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.286 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 38 E-value 38.6132
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.5875
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.303 Statistical Significance 0.0129 Supporting Reference Compounds 42 E-value 100.348
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.303 Statistical Significance 0.0032 Supporting Reference Compounds 38 E-value 24.6782
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.277 Low confidence Statistical Significance 0.009 Supporting Reference Compounds 44 E-value 70.3757
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.34 Statistical Significance 0.2924 Supporting Reference Compounds 967 E-value 2276.54
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.279 Low confidence Statistical Significance 0.3033 Supporting Reference Compounds 793 E-value 2361.24
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.279 Low confidence Statistical Significance 0.4853 Supporting Reference Compounds 1245 E-value 3778.26
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.304 Statistical Significance 0.0765 Supporting Reference Compounds 226 E-value 595.78
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.304 Statistical Significance 0.0765 Supporting Reference Compounds 227 E-value 595.936
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.279 Low confidence Statistical Significance 0.0285 Supporting Reference Compounds 88 E-value 221.948
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.304 Statistical Significance 0.044 Supporting Reference Compounds 117 E-value 342.459
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.279 Low confidence Statistical Significance 0.0674 Supporting Reference Compounds 215 E-value 524.548
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.346 Statistical Significance 0.6313 Supporting Reference Compounds 1498 E-value 4914.7
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.304 Statistical Significance 0.1749 Supporting Reference Compounds 331 E-value 1361.74
Click to view 3D structure	Female germline-specific tumor suppressor gld-1	Q17339	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.319 Statistical Significance 0.0012 Supporting Reference Compounds 17 E-value 9.57545
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.255 Low confidence Statistical Significance 0.142 Supporting Reference Compounds 343 E-value 1105.54
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.254 Low confidence Statistical Significance 0.1963 Supporting Reference Compounds 425 E-value 1527.95
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.346 Statistical Significance 0.5712 Supporting Reference Compounds 1301 E-value 4446.44