3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium (CED0103104)

Record Information
Version1.0
Creation Date2026-08-18 00:52:13 UTC
Update Date2026-08-18 00:52:13 UTC
Accession NumberCHEM146744
Identification
Common Name3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium
ClassSmall Molecule
Description
3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium is an organic compound with the chemical formula C10H14N2O and an average molecular weight of 178.23 g/mol. 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium belongs to the pyrrolidinylpyridines, a subclass of pyridines and derivatives within the organic compounds. Within the broader chemical hierarchy, it is categorized under the superclass of organoheterocyclic compounds. This substance has been identified in or released from seven recorded sources. These sources include various household cleaning and consumer products, specifically ash trays, cigar cigarettes, non electric simulated smoking devices, pipe accessories, other smoking requisites, and one additional item. Furthermore, the compound is associated with electrical and electronic equipment, specifically electrically stimulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC10H14N2O
Average Molecular Mass178.230 g/mol
Monoisotopic Mass178.111 g/mol
CAS Registry Number23113-16-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3
InChI KeyYHXKVHQFWVYXIC-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00b9-3900000000-7fb3e9cb39bf50347663Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
143.0Log mg/kg[80:250]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
554Ash TraysHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLycopene beta-cyclaseP21687Pantoea ananasPredicted (SEA)0.0778492
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-9P43144Rattus norvegicusPredicted (SEA)1.08989
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)315.912
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)342.225
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)601.774
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)185.826
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)937.305
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)573.904
Click to view 3D structureD(1A) dopamine receptorP18901Rattus norvegicusPredicted (SEA)258.07
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)366.903
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)289.988
Click to view 3D structureSodium-dependent serotonin transporterQ60857Mus musculusPredicted (SEA)28.6485
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)854.707
Click to view 3D structureD(2) dopamine receptorP20288Bos taurusPredicted (SEA)140.362
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)150.171
Click to view 3D structure5-hydroxytryptamine receptor 7P32305Rattus norvegicusPredicted (SEA)242.734
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)1256.18
Click to view 3D structureSodium-dependent noradrenaline transporterO55192Mus musculusPredicted (SEA)5.44945
Click to view 3D structureD(3) dopamine receptorP19020Rattus norvegicusPredicted (SEA)500.648
Click to view 3D structureSodium-dependent dopamine transporterQ61327MousePredicted (SEA)42.0386
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)1139.4
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)2052.88
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-7Q05941Rattus norvegicusPredicted (SEA)80.1068
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)225.296
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)1026.44
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available