ContaminantDB: Metocinium iodide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:30:13 UTC

Update Date

2026-04-06 11:46:21 UTC

Accession Number

CHEM018748

Identification

Common Name

Metocinium iodide

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oxyphenonium iodide, (R)-isomer	MeSH
Spastrex	MeSH
Oxyphenon	MeSH
Oxyphenonium, (S)-isomer	MeSH
Oxyphenonium, (R)-isomer	MeSH
Oxyphenonium bromide, (-)-isomer	MeSH
Oxyphenonium	MeSH
Oxyphenonium bromide	MeSH
Oxyphenonium bromide, (+)-isomer	MeSH
Bromide, oxyphenonium	MeSH
Atrenyl	MeSH
Iodide, oxyphenonium	MeSH
Oxyphenonium, (+-)-isomer	MeSH
Oxyphenonium iodide, (S)-isomer	MeSH
Oxyphenonium chloride	MeSH
Chloride, oxyphenonium	MeSH
Methacin	MeSH
Oxyphenonium bromide, (+-)-isomer	MeSH
Metacin	MeSH
Oxyphenonium iodide	MeSH
2-((Cyclohexylhydroxyphenylacetyl)oxy)-N,N-diethyl-N-methylethanaminium	MeSH
Metacine	MeSH
Metacine iodide	MeSH
Choline benzilate ester	MeSH
Metacine bromide	MeSH
Metatsin	MeSH

Chemical Formula

C₁₉H₂₄INO₃

Average Molecular Mass

441.309 g/mol

Monoisotopic Mass

441.080 g/mol

CAS Registry Number

2424-71-7

IUPAC Name

{2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl}trimethylazanium iodide

Traditional Name

{2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl}trimethylazanium iodide

SMILES

[I-].C[N+](C)(C)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H24NO3.HI/c1-20(2,3)14-15-23-18(21)19(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,22H,14-15H2,1-3H3;1H/q+1;/p-1

InChI Key

MGEPZVLQTPNDCU-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Acyl choline
Quaternary ammonium salt
Tetraalkylammonium salt
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic zwitterion
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic salt
Organic iodide salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00082 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.18 m³·mol⁻¹	ChemAxon
Polarizability	34.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71518

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

Metocinium iodide (CHEM018748)

Structure for CHEM018748: Metocinium iodide