[(1s,2s,4r,5r)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CED0123735)

Record Information
Version1.0
Creation Date2026-08-20 03:30:27 UTC
Update Date2026-08-20 03:30:27 UTC
SynCED IDCED0123735
Secondary Accession Numbers
  • CHEM199012
Identification
Common Name[(1s,2s,4r,5r)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
ClassSmall Molecule
Description
[(1s,2s,4r,5r)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate belongs to the morpholines, a subclass of oxazinanes within the organic compounds. This compound has the chemical formula C19H22NO4S2+ and an average molecular weight of 392.50 g/mol. The substance is found in or released from four recorded sources, which include amplifiers from electrical and electronic equipment, as well as household cleaning and consumer products such as other smoking requisites, pipe accessories, and non electric simulated smoking devices. Literature supports inhalation as a route of exposure (PMC6197801). Regarding health effects, the compound is used as a treatment for chronic obstructive pulmonary disease (PMC12453945).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC19H22NO4S2+
Average Molecular Mass392.500 g/mol
Monoisotopic Mass392.099 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11?,12-,13+,16-,17+
InChI KeyLERNTVKEWCAPOY-FPISHFTHSA-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
882.0 Log mg/kg [500:1600]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
Chronic Obstructive Pulmonary Disease?A disorder characterized by long-term breathing problems and poor airflow, commonly attributed to smoking.is_treatment_forNot AvailablePMC12453945
Exposure Sources
Source IDSourceSectorReference
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.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
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwareNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsNot Available
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsNot Available
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot 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
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.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
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary 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 structureMuscarinic receptor 4Q8VH25Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.466
Applicability Domain
0.466
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.453
Applicability Domain
0.956
Statistical Significance
1.70e-04
Supporting Reference Compounds
55
E-value
1.32344
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.956
Statistical Significance
0.0018
Supporting Reference Compounds
385
E-value
14.3243
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.956
Statistical Significance
0.0011
Supporting Reference Compounds
373
E-value
8.48557
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.45
Applicability Domain
0.956
Statistical Significance
0.0013
Supporting Reference Compounds
310
E-value
9.9647
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.45
Applicability Domain
0.956
Statistical Significance
8.10e-04
Supporting Reference Compounds
266
E-value
6.30579
Click to view 3D structureMuscarinic acetylcholine receptor M3Q8VH26Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.956
Statistical Significance
2.30e-04
Supporting Reference Compounds
52
E-value
1.79053
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.443
Applicability Domain
0.956
Statistical Significance
0.0012
Supporting Reference Compounds
297
E-value
9.03051
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.956
Statistical Significance
9.20e-04
Supporting Reference Compounds
98
E-value
7.16213
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.418
Applicability Domain
0.956
Statistical Significance
8.20e-04
Supporting Reference Compounds
109
E-value
6.38364
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.956
Statistical Significance
0.0232
Supporting Reference Compounds
507
E-value
180.454
Click to view 3D structureGlutathione S-transferase theta-1Q01579Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.339
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.956
Statistical Significance
0.0216
Supporting Reference Compounds
308
E-value
168.388
Click to view 3D structureTranslocator proteinP30536HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.956
Statistical Significance
0.0034
Supporting Reference Compounds
90
E-value
26.1573
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
18
E-value
11.1324
Click to view 3D structureMuscarinic receptor 2Q8VH27Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.466
Statistical Significance
7.10e-04
Supporting Reference Compounds
11
E-value
5.52729
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0617
Supporting Reference Compounds
77
E-value
480.485
Click to view 3D structureLipoprotein lipaseP11152Mus musculusPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0134
Supporting Reference Compounds
1
E-value
104.474
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.242 Low confidence
Statistical Significance
0.0531
Supporting Reference Compounds
38
E-value
413.613
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.225 Low confidence
Statistical Significance
0.5168
Supporting Reference Compounds
451
E-value
4023.48
Click to view 3D structureMuscarinic acetylcholine receptor DM1P16395Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.284 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
10
E-value
23.5883
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.225 Low confidence
Statistical Significance
0.8571
Supporting Reference Compounds
1130
E-value
6672.22
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.231 Low confidence
Statistical Significance
0.2111
Supporting Reference Compounds
128
E-value
1643.55
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.222 Low confidence
Statistical Significance
0.6259
Supporting Reference Compounds
506
E-value
4872.5
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.222 Low confidence
Statistical Significance
0.6191
Supporting Reference Compounds
593
E-value
4819.72
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available