ContaminantDB: Oxyphenonium bromide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:15:40 UTC

Update Date

2026-04-05 17:26:39 UTC

Accession Number

CHEM018448

Identification

Common Name

Oxyphenonium bromide

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₁H₃₄BrNO₃

Average Molecular Mass

428.404 g/mol

Monoisotopic Mass

427.172 g/mol

CAS Registry Number

50-10-2

IUPAC Name

{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium bromide

Traditional Name

methacin bromide

SMILES

[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1

InChI Key

UKLQXHUGTKWPSR-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Quaternary ammonium salt
Tertiary alcohol
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic salt
Organic zwitterion
Aromatic alcohol
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic bromide salt
Hydrocarbon derivative
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	0.00021 g/L	ALOGPS
logP	1	ALOGPS
logP	-0.2	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-4.3	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	9	ChemAxon
Refractivity	112.61 m³·mol⁻¹	ChemAxon
Polarizability	40.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ou-0920400000-92539598dd6e3d24371b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-3911100000-2117ca2c73b4935961a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kui-9600000000-b91a496a0ce08469c0d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0391200000-57c17117852d54f45bdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-07xr-3951000000-eeb6eda42e3cbbb67146	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3910000000-9de0e76caed183aa1772	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

DBSALT000207

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

5748

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

Oxyphenonium bromide (CHEM018448)

Structure for CHEM018448: Oxyphenonium bromide