[2-(3-sulfooxy-1h-indol-2-yl)-1h-indol-3-yl] hydrogen sulfate (CED0251253)

Record Information
Version1.0
Creation Date2026-08-28 16:41:50 UTC
Update Date2026-08-28 16:41:50 UTC
SynCED IDCED0251253
Secondary Accession Numbers
  • CHEM295864
Identification
Common Name[2-(3-sulfooxy-1h-indol-2-yl)-1h-indol-3-yl] hydrogen sulfate
ClassSmall Molecule
Description
[2-(3-sulfooxy-1h-indol-2-yl)-1h-indol-3-yl] hydrogen sulfate belongs to the arylsulfates, a subclass of organic sulfuric acids and derivatives within the organic compounds. It has the formula C16H12N2O8S2 and an average molecular weight of 424.40 g/mol. This substance is further classified as an organic acid and derivative.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H12N2O8S2
Average Molecular MassNot Available
Monoisotopic Mass424.004 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C2C(=C1)C(=C(N2)C3=C(C4=CC=CC=C4N3)OS(=O)(=O)O)OS(=O)(=O)O
InChI IdentifierInChI=1S/C16H12N2O8S2/c19-27(20,21)25-15-9-5-1-3-7-11(9)17-13(15)14-16(26-28(22,23)24)10-6-2-4-8-12(10)18-14/h1-8,17-18H,(H,19,20,21)(H,22,23,24)
InChI KeyOENFPODHAPSOMQ-UHFFFAOYSA-N
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
CEDs000641Foam 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 & furnishingsNot 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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.357
Statistical Significance
0.1091
Supporting Reference Compounds
1157
E-value
849.724
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.368
Statistical Significance
0.0456
Supporting Reference Compounds
472
E-value
354.759
Click to view 3D structureGamma-aminobutyric acid receptor subunit alpha-6Q16445HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.319
Statistical Significance
2.50e-04
Supporting Reference Compounds
4
E-value
1.94623
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.382
Statistical Significance
0.0123
Supporting Reference Compounds
146
E-value
95.7545
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.371
Statistical Significance
0.0379
Supporting Reference Compounds
332
E-value
294.815
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.32
Statistical Significance
0.0538
Supporting Reference Compounds
536
E-value
418.907
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.368
Statistical Significance
0.0462
Supporting Reference Compounds
407
E-value
359.819
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.357
Statistical Significance
0.0997
Supporting Reference Compounds
715
E-value
776.468
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.35
Statistical Significance
0.012
Supporting Reference Compounds
77
E-value
93.1855
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.311
Statistical Significance
0.0084
Supporting Reference Compounds
83
E-value
65.0819
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.317
Statistical Significance
0.147
Supporting Reference Compounds
906
E-value
1144.23
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.32
Statistical Significance
0.0597
Supporting Reference Compounds
380
E-value
465.149
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.381
Statistical Significance
0.006
Supporting Reference Compounds
108
E-value
46.9431
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.382
Statistical Significance
0.1379
Supporting Reference Compounds
793
E-value
1073.93
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.357
Statistical Significance
0.2287
Supporting Reference Compounds
1274
E-value
1780.72
5-hydroxytryptamine receptor 5A structureClick to view 3D structure5-hydroxytryptamine receptor 5AP47898HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.317
Statistical Significance
0.0351
Supporting Reference Compounds
225
E-value
273.095
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.325
Statistical Significance
0.1834
Supporting Reference Compounds
811
E-value
1427.68
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.357
Statistical Significance
0.2228
Supporting Reference Compounds
1017
E-value
1734.32
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.32
Statistical Significance
0.1465
Supporting Reference Compounds
953
E-value
1140.18
cGMP-specific 3',5'-cyclic phosphodiesterase structureClick to view 3D structurecGMP-specific 3',5'-cyclic phosphodiesteraseO76074HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.319
Statistical Significance
0.0215
Supporting Reference Compounds
183
E-value
167.609
Click to view 3D structureGastrin/cholecystokinin type B receptorP30553Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.311
Statistical Significance
0.0194
Supporting Reference Compounds
32
E-value
150.794
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.32
Statistical Significance
0.0995
Supporting Reference Compounds
565
E-value
774.366
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.357
Statistical Significance
0.029
Supporting Reference Compounds
182
E-value
225.607
Gamma-aminobutyric acid receptor subunit alpha-1 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit alpha-1P14867HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.319
Statistical Significance
0.0018
Supporting Reference Compounds
43
E-value
14.0129
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.316
Statistical Significance
0.2277
Supporting Reference Compounds
967
E-value
1772.32
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available