Dicyclomine (CED0007773)

Record Information
Version1.0
Creation Date2016-05-22 03:39:54 UTC
Update Date2026-08-20 04:20:57 UTC
SynCED IDCED0007773
Secondary Accession Numbers
  • CHEM016668
Identification
Common NameDicyclomine
ClassSmall Molecule
Description
Dicyclomine is an organic compound with the chemical formula C19H35NO2 and an average molecular weight of 309.49 g/mol. Dicyclomine belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is recorded as being found in or released from eight distinct sources. These include electrical and electronic equipment, specifically electrodes, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. Within household cleaning and consumer products, it is associated with perfumes within detergents and soaps, cigar cigarettes, and other smoking requisites. Additionally, it is found in food preservation within food, food processing and cookware, and in drugs for functional gastrointestinal disorders under healthcare, pharmaceuticals and veterinary products. Recorded routes of exposure for the compound include oral and intramuscular administration. At the molecular level, dicyclomine acts on three recorded protein targets. It functions as an antagonist of the muscarinic acetylcholine receptor M1 (CHRM1), the muscarinic acetylcholine receptor M2 (CHRM2), and the muscarinic acetylcholine receptor M3 (CHRM3).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-(Diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylateChEBI
Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl esterChEBI
DicicloverinaChEBI
DicycloverinChEBI
DicycloverineChEBI
DicycloverinumChEBI
DicymineKegg
2-(Diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylic acidGenerator
Bicyclohexyl-1-carboxylate 2-diethylamino-ethyl esterGenerator
Atlantis brand OF dicyclomine hydrochlorideHMDB
Di cyclonexHMDB
Di spazHMDB
Di-cyclonexHMDB
DiclominHMDB
Dicyclomine hydrochlorideHMDB
BentylHMDB
BentylolHMDB
Di-spazHMDB
DibentHMDB
Hauck brand OF dicyclomine hydrochlorideHMDB
Hydrochloride, dicyclomineHMDB
Pasadena brand OF dicyclomine hydrochlorideHMDB
Aventis brand OF dicyclomine hydrochlorideHMDB
Florizel brand OF dicyclomine hydrochlorideHMDB
Hoechst brand OF dicyclomine hydrochlorideHMDB
LomineHMDB
MerbentylHMDB
Ortega brand OF dicyclomine hydrochlorideHMDB
Riva brand OF dicyclomine hydrochlorideHMDB
SpascolHMDB
Vangard brand OF dicyclomine hydrochlorideHMDB
Vortech brand OF dicyclomine hydrochlorideHMDB
Aventis behring brand OF dicyclomine hydrochlorideHMDB
OR tylHMDB
OR-tylHMDB
Sigma brand OF dicyclomine hydrochlorideHMDB
Chemical FormulaC19H35NO2
Average Molecular Mass309.487 g/mol
Monoisotopic Mass309.267 g/mol
CAS Registry Number77-19-0
IUPAC Name2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate
Traditional Namebentyl
SMILESCCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
InChI IdentifierInChI=1S/C19H35NO2/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
InChI KeyCURUTKGFNZGFSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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 Solubility0.0033 g/LALOGPS
logP5.82ALOGPS
logP4.93ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity91.78 m³·mol⁻¹ChemAxon
Polarizability37.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05n0-9310000000-5c2288f0a906568b62f8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0109000000-67a7b4058325a5b3b7b5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0109000000-67a7b4058325a5b3b7b5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ik9-2927000000-d964d2634a4237e50ae2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-4921000000-656082e53fe18900baf7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udl-9610000000-44f8f338bbb129765237Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3349000000-be955b3e233bfdfb7dd1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-6955000000-ffd091e5dc7db72c0499Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00si-9510000000-917072813308870a80dbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0009000000-f12ce219dd71dbe07365Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03yi-7927000000-b4463d53448be3397da4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9500000000-4ac1bf2578d6bdc29b33Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0196000000-f14b98485885ad0ed6afNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-a3ed7511586051eaaff7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0cfr-1920000000-054220e523266e73b6fdNot AvailableView Spectrum
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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000243Drugs for functional gastrointestinal disorders?Drugs designed for functional gastrointestinal disorders, including medications such as antispasmodics, prokinetics, and laxatives, are synthetic chemicals formulated to alleviate symptoms related to gastrointestinal motility and function.Healthcare, pharmaceuticals & veterinary productsNot 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 EquipmentPubChem
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 EquipmentPubChem
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 EquipmentPubChem
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 & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
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 productsPubChem
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 productsPubChem
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 processingPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
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 & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
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 processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
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 & ConstructionPubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
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 & furnishingsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.515
Applicability Domain
1.0
Statistical Significance
9.40e-04
Supporting Reference Compounds
385
E-value
7.31783
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.515
Applicability Domain
1.0
Statistical Significance
4.90e-04
Supporting Reference Compounds
373
E-value
3.81461
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.508
Applicability Domain
1.0
Statistical Significance
0.0021
Supporting Reference Compounds
562
E-value
16.0369
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.493
Applicability Domain
1.0
Statistical Significance
5.90e-04
Supporting Reference Compounds
98
E-value
4.5931
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.458
Applicability Domain
1.0
Statistical Significance
4.70e-04
Supporting Reference Compounds
109
E-value
3.65891
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.457
Applicability Domain
1.0
Statistical Significance
0.0012
Supporting Reference Compounds
310
E-value
9.41976
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.457
Applicability Domain
1.0
Statistical Significance
9.80e-04
Supporting Reference Compounds
297
E-value
7.62922
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
1.0
Statistical Significance
0.0165
Supporting Reference Compounds
861
E-value
128.296
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
1.0
Statistical Significance
0.0091
Supporting Reference Compounds
686
E-value
71.232
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
1.0
Statistical Significance
0.0018
Supporting Reference Compounds
266
E-value
14.2464
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
1.0
Statistical Significance
0.0169
Supporting Reference Compounds
823
E-value
131.409
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
1.0
Statistical Significance
0.0239
Supporting Reference Compounds
955
E-value
185.904
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
1.0
Statistical Significance
0.0137
Supporting Reference Compounds
536
E-value
106.42
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
1.0
Statistical Significance
0.006
Supporting Reference Compounds
256
E-value
46.6317
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.356
Statistical Significance
9.00e-05
Supporting Reference Compounds
2
E-value
0.700643
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.5
Statistical Significance
0.0133
Supporting Reference Compounds
203
E-value
103.929
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.453
Statistical Significance
0.0221
Supporting Reference Compounds
207
E-value
172.202
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.333
Statistical Significance
0.0013
Supporting Reference Compounds
18
E-value
9.809
Lysosomal Pro-X carboxypeptidase structureClick to view 3D structureLysosomal Pro-X carboxypeptidaseP42785HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.5
Statistical Significance
4.00e-04
Supporting Reference Compounds
12
E-value
3.11397
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.5
Statistical Significance
0.1611
Supporting Reference Compounds
528
E-value
1254.38
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.29 Low confidence
Statistical Significance
0.2901
Supporting Reference Compounds
506
E-value
2258.72
Cell division protein FtsZ structureClick to view 3D structureCell division protein FtsZP9WN95Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.6597
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.434
Statistical Significance
0.2487
Supporting Reference Compounds
308
E-value
1936.42
Solute carrier family 22 member 1 structureClick to view 3D structureSolute carrier family 22 member 1O15245HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.434
Statistical Significance
0.006
Supporting Reference Compounds
30
E-value
47.0209
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.29 Low confidence
Statistical Significance
0.3382
Supporting Reference Compounds
451
E-value
2633.09
Concentrations
Not Available
External Links
DrugBank IDDB00804
HMDB IDHMDB0014942
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDicyclomine
Chemspider ID2934
ChEBI ID4514
PubChem Compound ID3042
Kegg Compound IDC06951
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available