2-Ethenylpyridin-1-ium-1-olate (CED0000061)

Record Information
Version1.0
Creation Date2026-04-06 15:37:19 UTC
Update Date2026-08-24 07:25:16 UTC
SynCED IDCED0000061
Secondary Accession Numbers
  • CHEM126726
Identification
Common Name2-Ethenylpyridin-1-ium-1-olate
ClassSmall Molecule
Description
Changed to changed to is an organic compound with the chemical formula C7H7NO and an average molecular weight of 121.14 g/mol. Changed to changed to belongs to the pyridinium derivatives, a subclass of pyridines and derivatives within the organic compounds. This substance is associated with five recorded sources across various sectors. In the realm of household cleaning and consumer products, it is found in bleaching agents. It is also released from food, food processing, and cookware sources, specifically during the preparation of wort and fermentation processes for beer. Additionally, the compound is linked to electrical and electronic equipment, including television systems and the manufacture of fixed capacitors.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
KexipingHMDB
N-Oxide, poly-2-vinylpyridineHMDB
N-Oxide, polyvinylpyridineHMDB
Poly 2 vinylpyridine N oxideHMDB
Poly-2-vinylpyridine N-oxideHMDB
PolyvinoxideHMDB
Polyvinylpyridine N oxideHMDB
Polyvinylpyridine N-oxideHMDB
Chemical FormulaC7H7NO
Average Molecular Mass121.140 g/mol
Monoisotopic Mass121.053 g/mol
CAS Registry Number2571-90-6
IUPAC Name2-ethenylpyridin-1-ium-1-olate
Traditional Name2-ethenylpyridin-1-ium-1-olate
SMILESC=CC1=CC=CC=[N+]1[O-]
InChI IdentifierInChI=1S/C7H7NO/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
InChI KeyXWRBMHSLXKNRJX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinium derivatives
Direct ParentPyridinium derivatives
Alternative Parents
Substituents
  • Pyridinium
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility2.88 g/LALOGPS
logP-0.33ALOGPS
logP0.52ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)1.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.94 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.7 m³·mol⁻¹ChemAxon
Polarizability12.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0fk9-9500000000-270e8cf4e36dab9feacaNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
248.0 Log mg/kg [140:440]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
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
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 EquipmentNot Available
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
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwareNot 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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot 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
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.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
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.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
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.Fire suppression systems & agentsNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionNot 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
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot 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
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.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 structureTyrosinaseP07524Streptomyces antibioticusPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.444
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.429
Statistical Significance
0.0592
Supporting Reference Compounds
215
E-value
460.867
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.429
Statistical Significance
0.1601
Supporting Reference Compounds
332
E-value
1246.37
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.429
Statistical Significance
0.1989
Supporting Reference Compounds
372
E-value
1548.81
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.429
Statistical Significance
0.1793
Supporting Reference Compounds
193
E-value
1395.76
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.429
Statistical Significance
0.2645
Supporting Reference Compounds
242
E-value
2058.8
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.429
Statistical Significance
0.1765
Supporting Reference Compounds
151
E-value
1373.96
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.429
Statistical Significance
0.1872
Supporting Reference Compounds
157
E-value
1457.18
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abK9N7C7Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)Predicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.429
Statistical Significance
0.0197
Supporting Reference Compounds
48
E-value
153.052
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.429
Statistical Significance
0.2809
Supporting Reference Compounds
172
E-value
2186.47
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.429
Statistical Significance
0.1915
Supporting Reference Compounds
64
E-value
1490.89
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.429
Statistical Significance
0.3399
Supporting Reference Compounds
165
E-value
2646.48
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.429
Statistical Significance
0.2443
Supporting Reference Compounds
92
E-value
1901.86
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.2 Low confidence
Statistical Significance
0.7028
Supporting Reference Compounds
472
E-value
5471.01
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.184 Low confidence
Statistical Significance
0.754
Supporting Reference Compounds
234
E-value
5869.6
CXXC-type zinc finger protein 5 structureClick to view 3D structureCXXC-type zinc finger protein 5Q7LFL8HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.178 Low confidence
Statistical Significance
0.039
Supporting Reference Compounds
1
E-value
303.612
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.2 Low confidence
Statistical Significance
0.7754
Supporting Reference Compounds
407
E-value
6036.82
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.205 Low confidence
Statistical Significance
0.599
Supporting Reference Compounds
108
E-value
4662.86
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.245 Low confidence
Statistical Significance
0.6334
Supporting Reference Compounds
111
E-value
4931.13
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.245 Low confidence
Statistical Significance
0.8011
Supporting Reference Compounds
296
E-value
6236.89
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.184 Low confidence
Statistical Significance
0.8973
Supporting Reference Compounds
406
E-value
6985.8
Succinate-semialdehyde dehydrogenase, mitochondrial structureClick to view 3D structureSuccinate-semialdehyde dehydrogenase, mitochondrialP51649HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.171 Low confidence
Statistical Significance
0.0118
Supporting Reference Compounds
1
E-value
91.5507
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.171 Low confidence
Statistical Significance
0.0282
Supporting Reference Compounds
1
E-value
219.457
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.182 Low confidence
Statistical Significance
0.8346
Supporting Reference Compounds
241
E-value
6496.98
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
0.0088
Supporting Reference Compounds
1
E-value
68.8187
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0245108
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID23158
ChEBI IDNot Available
PubChem Compound ID24772
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available