ContaminantDB: Bevonium metilsulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:50:45 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019125

Identification

Common Name

Bevonium metilsulfate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bevonium metilsulfate	Kegg
Bevonium metilsulfuric acid	Generator
Bevonium metilsulphate	Generator
Bevonium metilsulphuric acid	Generator
Bevonium methyl sulfuric acid	Generator
Bevonium methyl sulphate	Generator
Bevonium methyl sulphuric acid	Generator
2-(Hydroxymethyl)-N,N-dimethylpiperidinium benzilate	MeSH
Bevonium	MeSH
Piribenzil methyl sulfate	MeSH
Acabel	MeSH
Bevonium sulfate (1:1)	MeSH
Bevonium methylsulfate	MeSH
Bevonium methyl sulfate	KEGG
2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfuric acid	Generator
2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulphate	Generator
2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulphuric acid	Generator

Chemical Formula

C₂₃H₃₁NO₇S

Average Molecular Mass

465.560 g/mol

Monoisotopic Mass

465.182 g/mol

CAS Registry Number

5205-82-3

IUPAC Name

2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfate

Traditional Name

bevonium methyl sulfate(1-)

SMILES

COS([O-])(=O)=O.C[N+]1(C)CCCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H28NO3.CH4O4S/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5-6(2,3)4/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

InChI Key

AXKJGGRSAVLXTE-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
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic salt
Aromatic alcohol
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.0013 g/L	ALOGPS
logP	0.19	ALOGPS
logP	-0.53	ChemAxon
logS	-5.6	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 m³·mol⁻¹	ChemAxon
Polarizability	39.51 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

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

31799

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

Bevonium metilsulfate (CHEM019125)

Structure for CHEM019125: Bevonium metilsulfate