[2-[[[1,1'-Bicyclohexyl]-1-ylcarbonyl]oxy]ethyl]diethylammonium chloride (CED0107987)

Record Information
Version1.0
Creation Date2026-04-05 17:25:03 UTC
Update Date2026-04-05 17:25:03 UTC
SynCED IDCED0107987
Secondary Accession Numbers
  • CHEM104770
Identification
Common Name[2-[[[1,1'-Bicyclohexyl]-1-ylcarbonyl]oxy]ethyl]diethylammonium chloride
ClassSmall Molecule
Description
[2-[[[1,1'-Bicyclohexyl]-1-ylcarbonyl]oxy]ethyl]diethylammonium chloride belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C19H36ClNO2. It is classified under the superclass of organic acids and derivatives.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC19H36ClNO2
Average Molecular MassNot Available
Monoisotopic Mass345.243 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H
InChI KeyGUBNMFJOJGDCEL-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
1011.0 Log mg/kg [570:1800]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
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
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
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 & cookwareNot 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
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
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
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.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
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.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
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot 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
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot 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
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsNot 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
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.504
Applicability Domain
0.972
Statistical Significance
0.001
Supporting Reference Compounds
385
E-value
8.09632
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.504
Applicability Domain
0.972
Statistical Significance
5.30e-04
Supporting Reference Compounds
373
E-value
4.12601
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.497
Applicability Domain
0.972
Statistical Significance
0.0025
Supporting Reference Compounds
562
E-value
19.6959
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.482
Applicability Domain
0.972
Statistical Significance
6.70e-04
Supporting Reference Compounds
98
E-value
5.2159
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.456
Applicability Domain
0.972
Statistical Significance
4.80e-04
Supporting Reference Compounds
109
E-value
3.73676
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.447
Applicability Domain
0.972
Statistical Significance
0.0014
Supporting Reference Compounds
310
E-value
10.9767
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.447
Applicability Domain
0.972
Statistical Significance
0.0011
Supporting Reference Compounds
297
E-value
8.71911
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.972
Statistical Significance
0.0181
Supporting Reference Compounds
861
E-value
141.218
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.972
Statistical Significance
0.0103
Supporting Reference Compounds
686
E-value
80.5739
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.972
Statistical Significance
0.0022
Supporting Reference Compounds
266
E-value
16.8933
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.972
Statistical Significance
0.0191
Supporting Reference Compounds
823
E-value
149.003
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.972
Statistical Significance
0.0265
Supporting Reference Compounds
955
E-value
206.456
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.972
Statistical Significance
0.0155
Supporting Reference Compounds
536
E-value
120.511
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.972
Statistical Significance
0.0069
Supporting Reference Compounds
256
E-value
53.716
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.35
Statistical Significance
1.00e-04
Supporting Reference Compounds
2
E-value
0.778492
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.49
Statistical Significance
0.0136
Supporting Reference Compounds
203
E-value
105.797
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.444
Statistical Significance
0.0251
Supporting Reference Compounds
207
E-value
195.479
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.327
Statistical Significance
0.0013
Supporting Reference Compounds
18
E-value
10.5096
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.49
Statistical Significance
0.1647
Supporting Reference Compounds
528
E-value
1282.18
Lysosomal Pro-X carboxypeptidase structureClick to view 3D structureLysosomal Pro-X carboxypeptidaseP42785HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.49
Statistical Significance
5.60e-04
Supporting Reference Compounds
12
E-value
4.35956
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.286 Low confidence
Statistical Significance
0.3307
Supporting Reference Compounds
506
E-value
2574.4
Cell division protein FtsZ structureClick to view 3D structureCell division protein FtsZP9WN95Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
1
E-value
20.0851
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.426
Statistical Significance
0.2809
Supporting Reference Compounds
308
E-value
2186.78
Solute carrier family 22 member 1 structureClick to view 3D structureSolute carrier family 22 member 1O15245HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.426
Statistical Significance
0.0075
Supporting Reference Compounds
30
E-value
58.0755
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.286 Low confidence
Statistical Significance
0.3807
Supporting Reference Compounds
451
E-value
2964.03
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available