3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (CED0117402)

Record Information
Version1.0
Creation Date2026-08-18 14:18:28 UTC
Update Date2026-08-18 14:18:28 UTC
SynCED IDCED0117402
Secondary Accession Numbers
  • CHEM161110
Identification
Common Name3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
ClassSmall Molecule
Description
3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is an organic compound with the formula C11H6N2O and an average molecular weight of 182.18 g/mol. 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from two recorded sources: electrical and electronic equipment selectors, as well as household cleaning and consumer products such as match receptacles or boxes.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H6N2O
Average Molecular Mass182.180 g/mol
Monoisotopic Mass182.048 g/mol
CAS Registry Number50890-67-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C11H6N2O/c14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h1-6H
InChI KeyPFMTUGNLBQSHQC-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
262.0 Log mg/kg [150:470]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000532Selectors?Selectors are components used in various electronic devices to control the flow of electrical signals.Electrical & Electronic EquipmentNot Available
CEDs000558Match Receptables Or Boxes?Match receptacles or boxes, commonly used for storing matches, can be a source of synthetic chemical contamination due to the materials used in their construction and the chemicals involved in match production.Household cleaning & consumer productsNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot 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
CEDs000699Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.Mining & metal 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
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.429
Applicability Domain
0.9
Statistical Significance
5.90e-04
Supporting Reference Compounds
55
E-value
4.5931
M-phase inducer phosphatase 2 structureClick to view 3D structureM-phase inducer phosphatase 2P30305HumansPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.654
Statistical Significance
9.00e-05
Supporting Reference Compounds
50
E-value
0.700643
Click to view 3D structureHexokinase HKDC1Q2TB90HumansPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.567
Statistical Significance
2.80e-04
Supporting Reference Compounds
69
E-value
2.17978
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.567
Statistical Significance
1.80e-04
Supporting Reference Compounds
60
E-value
1.40129
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.654
Statistical Significance
5.10e-04
Supporting Reference Compounds
147
E-value
3.97031
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.654
Statistical Significance
0.0027
Supporting Reference Compounds
197
E-value
20.7079
Cysteine protease ATG4B structureClick to view 3D structureCysteine protease ATG4BQ9Y4P1HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.531
Statistical Significance
3.20e-04
Supporting Reference Compounds
80
E-value
2.49118
Histone-lysine N-methyltransferase NSD2 structureClick to view 3D structureHistone-lysine N-methyltransferase NSD2O96028HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.37
Statistical Significance
0.001
Supporting Reference Compounds
31
E-value
8.01847
Mitochondrial peptide methionine sulfoxide reductase structureClick to view 3D structureMitochondrial peptide methionine sulfoxide reductaseP54149Bos taurusPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.9
Statistical Significance
5.00e-05
Supporting Reference Compounds
8
E-value
0.389246
Photoreceptor-specific nuclear receptor structureClick to view 3D structurePhotoreceptor-specific nuclear receptorQ9Y5X4HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.567
Statistical Significance
5.50e-04
Supporting Reference Compounds
90
E-value
4.28171
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.391
Statistical Significance
0.009
Supporting Reference Compounds
241
E-value
69.7529
Histone-lysine N-methyltransferase 2D structureClick to view 3D structureHistone-lysine N-methyltransferase 2DO14686HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.391
Statistical Significance
0.0034
Supporting Reference Compounds
296
E-value
26.858
Protein-arginine deiminase type-4 structureClick to view 3D structureProtein-arginine deiminase type-4Q9UM07HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.533
Statistical Significance
1.50e-04
Supporting Reference Compounds
10
E-value
1.16774
Protein-arginine deiminase type-3 structureClick to view 3D structureProtein-arginine deiminase type-3Q9ULW8HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.533
Statistical Significance
2.00e-05
Supporting Reference Compounds
7
E-value
0.155698
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.353
Statistical Significance
0.0198
Supporting Reference Compounds
315
E-value
153.986
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.323
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Protein-arginine deiminase type-2 structureClick to view 3D structureProtein-arginine deiminase type-2Q9Y2J8HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.533
Statistical Significance
6.00e-05
Supporting Reference Compounds
6
E-value
0.467095
Tegument protein VP16 structureClick to view 3D structureTegument protein VP16P06492Herpes simplex virus (type 1 / strain 17)Predicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.567
Statistical Significance
5.60e-04
Supporting Reference Compounds
75
E-value
4.35956
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.391
Statistical Significance
0.0123
Supporting Reference Compounds
425
E-value
95.4431
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.367
Statistical Significance
0.0013
Supporting Reference Compounds
104
E-value
9.9647
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.346
Statistical Significance
0.0029
Supporting Reference Compounds
108
E-value
22.9655
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.391
Statistical Significance
0.0014
Supporting Reference Compounds
112
E-value
10.5875
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.4
Statistical Significance
0.003
Supporting Reference Compounds
104
E-value
23.6662
C-C chemokine receptor type 8 structureClick to view 3D structureC-C chemokine receptor type 8P51685HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.4
Statistical Significance
3.20e-04
Supporting Reference Compounds
17
E-value
2.49118
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available