ContaminantDB: Aceclidine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:16:10 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018467

Identification

Common Name

Aceclidine

Class

Small Molecule

Description

Aceclidine has been marketed in Europe but has not been used clinically in the United States. It is used in the treatment of open-angle glaucoma and is a parasympathomimetic agent.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glaucostat	Kegg
1-Azabicyclo[2.2.2]octan-3-yl acetic acid	Generator
Glaucadrine	MeSH
Glaucocare	MeSH
Glaucotat	MeSH
Aceclidin	MeSH
Aceclidine hydrochloride	MeSH

Chemical Formula

C₉H₁₅NO₂

Average Molecular Mass

169.224 g/mol

Monoisotopic Mass

169.110 g/mol

CAS Registry Number

827-61-2

IUPAC Name

1-azabicyclo[2.2.2]octan-3-yl acetate

Traditional Name

aceclidine

SMILES

CC(=O)OC1CN2CCC1CC2

InChI Identifier

InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3

InChI Key

WRJPSSPFHGNBMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinuclidines. Quinuclidines are compounds containing a 1-azabicyclo[2.2.2]octane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinuclidines

Sub Class

Not Available

Direct Parent

Quinuclidines

Alternative Parents

Substituents

Quinuclidine
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	226 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.3	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Basic)	9.17	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	2	ChemAxon
Refractivity	45.38 m³·mol⁻¹	ChemAxon
Polarizability	18.19 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-024i-0900000000-e51715d3336d44b1c496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-5bfe23977c755f4a57a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-c4f542b2a217aa81c928	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0900000000-f807245d9754741383e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-1900000000-e185f12e65ab38fbe81b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2900000000-83bab5095c980971dcf5	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

DB13262

HMDB ID

Not Available

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

Aceclidine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

1979

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Aceclidine (CHEM018467)

Structure for CHEM018467: Aceclidine