Disodium 2,2'-(9,10-dioxoanthracene-1,4-diyldiimino)bis(5-butylbenzenesulphonate (CED0075394)

Record Information
Version1.0
Creation Date2026-04-05 19:16:24 UTC
Update Date2026-04-05 19:16:24 UTC
SynCED IDCED0075394
Secondary Accession Numbers
  • CHEM106749
Identification
Common NameDisodium 2,2'-(9,10-dioxoanthracene-1,4-diyldiimino)bis(5-butylbenzenesulphonate
ClassSmall Molecule
Description
Disodium 2,2'-(9,10-dioxoanthracene-1,4-diyldiimino)bis(5-butylbenzenesulphonate belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. It is a benzenoid with the chemical formula C34H34N2O8S2.2Na.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC34H34N2O8S2.2Na
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C34H34N2O8S2.2Na/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44;;/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/rC34H32N2Na2O8S2/c1-3-5-9-21-13-15-25(29(19-21)47(41,42)45-37)35-27-17-18-28(32-31(27)33(39)23-11-7-8-12-24(23)34(32)40)36-26-16-14-22(10-6-4-2)20-30(26)48(43,44)46-38/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3
InChI KeyBOXAUJCFZBSNKZ-UHFFFAOYSA-L
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000519Electrodes?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 EquipmentNot Available
CEDs000555Bleaching 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 productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000563Soap 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 productsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000618Lip 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 & cosmeticsNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000712Combination Pens?Combination pens, which typically contain both ink and additional functionalities such as highlighters or stylus tips, may contribute to synthetic chemical contamination primarily through their ink formulations and plastic components.Paper, pulp & fiber productsNot Available
CEDs000717Fountain 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 productsNot Available
CEDs000720Ink 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 productsNot Available
CEDs000726Pens?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 productsNot Available
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.348
Statistical Significance
0.0012
Supporting Reference Compounds
36
E-value
9.6533
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.348
Statistical Significance
0.0015
Supporting Reference Compounds
31
E-value
11.8331
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.348
Statistical Significance
0.0019
Supporting Reference Compounds
38
E-value
14.8692
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.343
Statistical Significance
0.0016
Supporting Reference Compounds
49
E-value
12.7673
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.348
Statistical Significance
0.0045
Supporting Reference Compounds
44
E-value
35.3435
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.313
Statistical Significance
0.0026
Supporting Reference Compounds
21
E-value
20.3186
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.317
Statistical Significance
0.0015
Supporting Reference Compounds
38
E-value
11.9109
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.317
Statistical Significance
0.0012
Supporting Reference Compounds
12
E-value
9.18621
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.313
Statistical Significance
0.0072
Supporting Reference Compounds
42
E-value
56.3628
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.313
Statistical Significance
1.50e-04
Supporting Reference Compounds
2
E-value
1.16774
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.311
Statistical Significance
0.0016
Supporting Reference Compounds
18
E-value
12.6116
Click to view 3D structureP2Y purinoceptor 2P35383Mus musculusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.348
Statistical Significance
1.40e-04
Supporting Reference Compounds
5
E-value
1.08989
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.71911
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.71911
Click to view 3D structureType-2 angiotensin II receptorP35351Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.304
Statistical Significance
0.005
Supporting Reference Compounds
27
E-value
38.7689
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0826
Supporting Reference Compounds
400
E-value
643.346
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0533
Supporting Reference Compounds
200
E-value
414.625
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0741
Supporting Reference Compounds
292
E-value
576.707
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0526
Supporting Reference Compounds
176
E-value
409.487
Click to view 3D structureType-1 angiotensin II receptorP34976Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.304
Statistical Significance
0.0049
Supporting Reference Compounds
28
E-value
38.5354
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1628
Supporting Reference Compounds
823
E-value
1267.31
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2015
Supporting Reference Compounds
1103
E-value
1568.97
DNA polymerase iota structureClick to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
2
E-value
12.6894
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.3
Statistical Significance
0.0904
Supporting Reference Compounds
331
E-value
703.446
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.3
Statistical Significance
0.0235
Supporting Reference Compounds
117
E-value
183.024
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available