[(1s,2s,4r,5r)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate (CED0118576)

Record Information

Version

1.0

Creation Date

2026-08-20 01:03:21 UTC

Update Date

2026-08-20 01:03:21 UTC

SynCED ID

CED0118576

Secondary Accession Numbers

CHEM196697

Identification

Common Name

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

Class

Small Molecule

Description

[(1s,2s,4r,5r)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate belongs to the beta hydroxy acids and derivatives, a subclass of hydroxy acids and derivatives within the organic compounds. This compound has the chemical formula C18H24NO4+ and an average molecular weight of 318.40 g/mol. The substance has been identified in or released from three recorded sources. These include electrical and electronic equipment, specifically television systems, as well as household cleaning and consumer products, including cigarettes, cigars, and non-electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄NO₄+

Average Molecular Mass

318.400 g/mol

Monoisotopic Mass

318.171 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1

InChI Key

LZCOQTDXKCNBEE-XJMZPCNVSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1342.0 Log mg/kg [750:2400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
peptic ulcer disease	Not Available	Not Available	Not Available	PMC11367245

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000518	Electrically 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 Equipment	PubChem
CEDs000537	Television 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 Equipment	PubChem
CEDs000545	Food 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 & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000559	Non 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 products	PubChem
CEDs000569	Tobacco 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 products	PubChem
CEDs000580	Manufacture 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 processing	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential 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 & cosmetics	PubChem
CEDs000615	Eye 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 & cosmetics	PubChem
CEDs000618	Lip 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 & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000684	Cements?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 & Construction	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating 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 & Construction	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Muscarinic receptor 4	Q8VH25	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 1.0 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.703 Applicability Domain 1.0 Statistical Significance 1.20e-04 Supporting Reference Compounds 385 E-value 0.934191
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.703 Applicability Domain 1.0 Statistical Significance 7.00e-05 Supporting Reference Compounds 266 E-value 0.544945
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.703 Applicability Domain 1.0 Statistical Significance 5.00e-05 Supporting Reference Compounds 373 E-value 0.389246
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.703 Applicability Domain 1.0 Statistical Significance 7.00e-05 Supporting Reference Compounds 310 E-value 0.544945
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.703 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 55 E-value 0.0778492
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.673 Applicability Domain 1.0 Statistical Significance 9.00e-05 Supporting Reference Compounds 297 E-value 0.700643
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.593 Applicability Domain 0.694 Statistical Significance 1.50e-04 Supporting Reference Compounds 109 E-value 1.16774
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.593 Applicability Domain 0.694 Statistical Significance 2.90e-04 Supporting Reference Compounds 98 E-value 2.25763
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.549 Applicability Domain 1.0 Statistical Significance 1.20e-04 Supporting Reference Compounds 52 E-value 0.934191
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.408 Applicability Domain 0.6 Statistical Significance 2.30e-04 Supporting Reference Compounds 38 E-value 1.79053
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.694 Statistical Significance 1.90e-04 Supporting Reference Compounds 18 E-value 1.47914
Click to view 3D structure	Muscarinic receptor 2	Q8VH27	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.391 Applicability Domain 1.0 Statistical Significance 1.00e-04 Supporting Reference Compounds 11 E-value 0.778492
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08911	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.6 Statistical Significance 2.20e-04 Supporting Reference Compounds 23 E-value 1.71268
Click to view 3D structure	Muscarinic acetylcholine receptor DM1	P16395	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.667 Statistical Significance 1.00e-04 Supporting Reference Compounds 10 E-value 0.778492
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.6 Statistical Significance 0.0518 Supporting Reference Compounds 823 E-value 403.648
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.6 Statistical Significance 0.0222 Supporting Reference Compounds 258 E-value 172.747
Click to view 3D structure	Acetylcholine-binding protein	P58154	Lymnaea stagnalis	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.344 Statistical Significance 0.0014 Supporting Reference Compounds 20 E-value 11.1324
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.344 Statistical Significance 0.0149 Supporting Reference Compounds 77 E-value 116.385
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.45 Statistical Significance 0.0816 Supporting Reference Compounds 507 E-value 634.938
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.321 Statistical Significance 0.0328 Supporting Reference Compounds 203 E-value 255.345
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.6 Statistical Significance 0.0169 Supporting Reference Compounds 58 E-value 131.409
Click to view 3D structure	Thymidine kinase 2	D3ZGQ2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.264 Low confidence Statistical Significance 8.40e-04 Supporting Reference Compounds 1 E-value 6.53933
Click to view 3D structure	Adhesion G-protein coupled receptor F1	Q5T601	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.6 Statistical Significance 3.40e-04 Supporting Reference Compounds 24 E-value 2.64687
Click to view 3D structure	Glutathione S-transferase theta-1	Q01579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 7.60e-04 Supporting Reference Compounds 1 E-value 5.91654