ContaminantDB: Benzilonium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:16:10 UTC

Update Date

2016-11-09 01:16:14 UTC

Accession Number

CHEM020611

Identification

Common Name

Benzilonium bromide

Class

Small Molecule

Description

Benzilone is an antimuscarinic drug.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzilone bomide	Kegg
Portyn	Kegg
(1,1-Diethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetic acid;bromide	Generator
Benzilonium bromide	MeSH

Chemical Formula

C₂₂H₂₈BrNO₃

Average Molecular Mass

434.374 g/mol

Monoisotopic Mass

433.125 g/mol

CAS Registry Number

1050-48-2

IUPAC Name

1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide

Traditional Name

benzilone bromide

SMILES

[Br-].CC[N+]1(CC)CCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H28NO3.BrH/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20,25H,3-4,15-17H2,1-2H3;1H/q+1;/p-1

InChI Key

GGMMWVHTLAENAS-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
N-alkylpyrrolidine
Pyrrolidine
Quaternary ammonium salt
Tetraalkylammonium salt
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic zwitterion
Organic salt
Carbonyl group
Organic bromide salt
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.00033 g/L	ALOGPS
logP	1.21	ALOGPS
logP	-0.78	ChemAxon
logS	-6.1	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	114.25 m³·mol⁻¹	ChemAxon
Polarizability	39.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0563-0970400000-4f2b654e7388754db6a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0490000000-08b127cf1e5a687444c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-3920000000-8a7bcf6e350204aca5bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-0190200000-08daf6c1d28ba5cfa75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08ir-3692200000-2f4c5c3aade40a7a9ce1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08i3-1900000000-10b2dae0b1fe08dac5f8	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

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

Benzilone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

66247

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

Benzilonium bromide (CHEM020611)

Structure for CHEM020611: Benzilonium bromide