5-bromo-2-(5-bromo-3-hydroxy-1h-indol-2-yl)indol-3-one (CED0078788)

Record Information
Version1.0
Creation Date2026-08-19 18:03:26 UTC
Update Date2026-08-19 18:03:26 UTC
SynCED IDCED0078788
Secondary Accession Numbers
  • CHEM190980
Identification
Common Name5-bromo-2-(5-bromo-3-hydroxy-1h-indol-2-yl)indol-3-one
ClassSmall Molecule
Description
5-bromo-2-(5-bromo-3-hydroxy-1h-indol-2-yl)indol-3-one belongs to the hydroxyindoles, a subclass of indoles and derivatives within the organic compounds. This organoheterocyclic compound has the formula C16H8Br2N2O2 and an average molecular weight of 420.05 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H8Br2N2O2
Average Molecular Mass420.050 g/mol
Monoisotopic Mass417.895 g/mol
CAS Registry Number84-40-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C16H8Br2N2O2/c17-7-1-3-11-9(5-7)15(21)13(19-11)14-16(22)10-6-8(18)2-4-12(10)20-14/h1-6,19,21H
InChI KeyLRBZENFZSJNJCR-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 Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1319.0 Log mg/kg [740:2300]RatLD50oralpredictedNot AvailableNot 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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000645Inorganic 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 & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot 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
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
Phosphopantetheine adenylyltransferase structureClick to view 3D structurePhosphopantetheine adenylyltransferaseP0A6I6Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.357
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.383
Statistical Significance
0.064
Supporting Reference Compounds
1274
E-value
498.469
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.375
Statistical Significance
0.0618
Supporting Reference Compounds
1157
E-value
481.264
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.375
Statistical Significance
0.0463
Supporting Reference Compounds
906
E-value
360.598
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.375
Statistical Significance
0.0632
Supporting Reference Compounds
996
E-value
491.929
Death-associated protein kinase 3 structureClick to view 3D structureDeath-associated protein kinase 3O43293HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.375
Statistical Significance
0.0391
Supporting Reference Compounds
599
E-value
304.235
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.375
Statistical Significance
0.0484
Supporting Reference Compounds
807
E-value
376.868
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.375
Statistical Significance
0.046
Supporting Reference Compounds
779
E-value
358.34
Serine/threonine-protein kinase Nek2 structureClick to view 3D structureSerine/threonine-protein kinase Nek2P51955HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.375
Statistical Significance
0.0414
Supporting Reference Compounds
660
E-value
321.984
LIM domain kinase 1 structureClick to view 3D structureLIM domain kinase 1P53667HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.375
Statistical Significance
0.0397
Supporting Reference Compounds
565
E-value
308.828
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.375
Statistical Significance
0.0554
Supporting Reference Compounds
711
E-value
431.207
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.375
Statistical Significance
0.0692
Supporting Reference Compounds
967
E-value
539.028
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0746
Supporting Reference Compounds
1010
E-value
580.911
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0563
Supporting Reference Compounds
728
E-value
438.447
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0817
Supporting Reference Compounds
961
E-value
636.34
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0718
Supporting Reference Compounds
869
E-value
559.113
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0598
Supporting Reference Compounds
721
E-value
465.383
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0894
Supporting Reference Compounds
1130
E-value
695.738
cAMP-dependent protein kinase catalytic subunit alpha structureClick to view 3D structurecAMP-dependent protein kinase catalytic subunit alphaP17612HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0565
Supporting Reference Compounds
735
E-value
440.004
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.068
Supporting Reference Compounds
934
E-value
529.141
Ribosomal protein S6 kinase alpha-3 structureClick to view 3D structureRibosomal protein S6 kinase alpha-3P51812HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0566
Supporting Reference Compounds
733
E-value
440.393
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0695
Supporting Reference Compounds
833
E-value
540.819
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0606
Supporting Reference Compounds
754
E-value
471.611
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0845
Supporting Reference Compounds
1022
E-value
658.215
5'-AMP-activated protein kinase catalytic subunit alpha-1 structureClick to view 3D structure5'-AMP-activated protein kinase catalytic subunit alpha-1Q13131HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.375
Statistical Significance
0.0499
Supporting Reference Compounds
596
E-value
388.312
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available