ContaminantDB: Dicyclomine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:39:54 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016668

Identification

Common Name

Dicyclomine

Class

Small Molecule

Description

Dicyclomine is a muscarinic M1 and M2 receptor antagonist as well as a non-competitive inhibitor of histamine and bradykinin used to treat spasms of the intestines seen in functional bowel disorder and irritable bowel syndrome. Though it is commonly prescribed, its recommendation may have been based on a small amount of evidence and so its prescription is becoming less favourable. Dicyclomine was granted FDA approval on 11 May 1950.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate	ChEBI
Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester	ChEBI
Dicicloverina	ChEBI
Dicycloverin	ChEBI
Dicycloverine	ChEBI
Dicycloverinum	ChEBI
Dicymine	Kegg
2-(Diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylic acid	Generator
Bicyclohexyl-1-carboxylate 2-diethylamino-ethyl ester	Generator
Atlantis brand OF dicyclomine hydrochloride	HMDB
Di cyclonex	HMDB
Di spaz	HMDB
Di-cyclonex	HMDB
Diclomin	HMDB
Dicyclomine hydrochloride	HMDB
Bentyl	HMDB
Bentylol	HMDB
Di-spaz	HMDB
Dibent	HMDB
Hauck brand OF dicyclomine hydrochloride	HMDB
Hydrochloride, dicyclomine	HMDB
Pasadena brand OF dicyclomine hydrochloride	HMDB
Aventis brand OF dicyclomine hydrochloride	HMDB
Florizel brand OF dicyclomine hydrochloride	HMDB
Hoechst brand OF dicyclomine hydrochloride	HMDB
Lomine	HMDB
Merbentyl	HMDB
Ortega brand OF dicyclomine hydrochloride	HMDB
Riva brand OF dicyclomine hydrochloride	HMDB
Spascol	HMDB
Vangard brand OF dicyclomine hydrochloride	HMDB
Vortech brand OF dicyclomine hydrochloride	HMDB
Aventis behring brand OF dicyclomine hydrochloride	HMDB
OR tyl	HMDB
OR-tyl	HMDB
Sigma brand OF dicyclomine hydrochloride	HMDB

Chemical Formula

C₁₉H₃₅NO₂

Average Molecular Mass

309.487 g/mol

Monoisotopic Mass

309.267 g/mol

CAS Registry Number

77-19-0

IUPAC Name

2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate

Traditional Name

bentyl

SMILES

CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

InChI Identifier

InChI=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 Key

CURUTKGFNZGFSE-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic 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 Framework

Aliphatic homomonocyclic compounds

External Descriptors

tertiary amine (CHEBI:4514 )
carboxylic ester (CHEBI:4514 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	5.82	ALOGPS
logP	4.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.78 m³·mol⁻¹	ChemAxon
Polarizability	37.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n0-9310000000-5c2288f0a906568b62f8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-03di-0109000000-67a7b4058325a5b3b7b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-0109000000-67a7b4058325a5b3b7b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ik9-2927000000-d964d2634a4237e50ae2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-4921000000-656082e53fe18900baf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9610000000-44f8f338bbb129765237	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3349000000-be955b3e233bfdfb7dd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-6955000000-ffd091e5dc7db72c0499	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00si-9510000000-917072813308870a80db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-f12ce219dd71dbe07365	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03yi-7927000000-b4463d53448be3397da4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9500000000-4ac1bf2578d6bdc29b33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0196000000-f14b98485885ad0ed6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-a3ed7511586051eaaff7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0cfr-1920000000-054220e523266e73b6fd	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB00804

HMDB ID

HMDB0014942

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dicyclomine (CHEM016668)

Structure for CHEM016668: Dicyclomine