1-phenyl-2-pyridin-1-ium-1-ylethanone (CED0238814)

Record Information
Version1.0
Creation Date2026-08-27 23:21:06 UTC
Update Date2026-08-27 23:21:06 UTC
SynCED IDCED0238814
Secondary Accession Numbers
  • CHEM282920
Identification
Common Name1-phenyl-2-pyridin-1-ium-1-ylethanone
ClassSmall Molecule
Description
1-phenyl-2-pyridin-1-ium-1-ylethanone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the formula C13H12NO+ and an average molecular weight of 198.24 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H12NO+
Average Molecular MassNot Available
Monoisotopic Mass198.092 g/mol
CAS Registry Number16883-69-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2
InChI IdentifierInChI=1S/C13H12NO/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14/h1-10H,11H2/q+1
InChI KeyKUUXBQKORDCEFO-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
2256.0 Log mg/kg [1300:4000]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
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 EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sortase A structureClick to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.324
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
9.88685
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.367
Statistical Significance
0.0248
Supporting Reference Compounds
332
E-value
192.91
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.367
Statistical Significance
0.0565
Supporting Reference Compounds
553
E-value
439.615
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.423
Statistical Significance
0.0025
Supporting Reference Compounds
55
E-value
19.2288
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.367
Statistical Significance
0.0608
Supporting Reference Compounds
497
E-value
473.479
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.423
Statistical Significance
7.80e-04
Supporting Reference Compounds
40
E-value
6.07224
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.333
Statistical Significance
0.057
Supporting Reference Compounds
472
E-value
443.896
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.423
Statistical Significance
8.00e-05
Supporting Reference Compounds
9
E-value
0.622794
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.341
Statistical Significance
9.80e-04
Supporting Reference Compounds
2
E-value
7.62922
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.333
Statistical Significance
0.0485
Supporting Reference Compounds
407
E-value
377.724
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.5
Statistical Significance
0.0224
Supporting Reference Compounds
215
E-value
174.071
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.333
Statistical Significance
0.0506
Supporting Reference Compounds
372
E-value
394.073
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.423
Statistical Significance
0.001
Supporting Reference Compounds
12
E-value
8.09632
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.367
Statistical Significance
0.064
Supporting Reference Compounds
307
E-value
498.001
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.324
Statistical Significance
0.2873
Supporting Reference Compounds
1538
E-value
2237.0
Polymerase acidic protein structureClick to view 3D structurePolymerase acidic proteinP03433Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)Predicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.467
Statistical Significance
1.30e-04
Supporting Reference Compounds
11
E-value
1.01204
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.424
Statistical Significance
0.1029
Supporting Reference Compounds
562
E-value
800.835
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.318
Statistical Significance
0.1451
Supporting Reference Compounds
955
E-value
1129.51
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.324
Statistical Significance
0.0629
Supporting Reference Compounds
315
E-value
489.749
Click to view 3D structureAminodeoxyfutalosine synthaseQ5SK48Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.275 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2881
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.382
Statistical Significance
0.0166
Supporting Reference Compounds
106
E-value
129.308
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.382
Statistical Significance
0.0061
Supporting Reference Compounds
50
E-value
47.3323
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.423
Statistical Significance
0.0017
Supporting Reference Compounds
32
E-value
13.6236
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.318
Statistical Significance
0.1875
Supporting Reference Compounds
1103
E-value
1459.6
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.367
Statistical Significance
0.1106
Supporting Reference Compounds
317
E-value
860.701
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available