ContaminantDB: Diethylmethyl(2-3-methyl-2-phenylvaleryloxy)-ethyl)ammonium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:56:55 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020237

Identification

Common Name

Diethylmethyl(2-3-methyl-2-phenylvaleryloxy)-ethyl)ammonium bromide

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Shinmetane	Kegg
Valethamic acid bromide	Generator
Epidosin	MeSH
Valethamate	MeSH
N,N-Diethyl-N-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium bromide	MeSH
Valethamate bromide	MeSH

Chemical Formula

C₁₉H₃₂BrNO₂

Average Molecular Mass

386.374 g/mol

Monoisotopic Mass

385.162 g/mol

CAS Registry Number

90-22-2

IUPAC Name

diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide

Traditional Name

diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide

SMILES

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

InChI Identifier

InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1

InChI Key

CEJGGHKJHDHLAZ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Fatty acid ester
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic bromide salt
Organopnictogen compound
Organic salt
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
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	6.9e-05 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.046	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.89 m³·mol⁻¹	ChemAxon
Polarizability	36.55 Å³	ChemAxon
Number of Rings	1	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	splash10-00ku-0914000000-b8bf510153e28c1ef988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2901000000-953f1b5739366dc31246	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ktu-9600000000-ec4e5d64f75d18ffb71d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003u-0797000000-3616392e9235f3423307	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fi0-0591000000-1c876fcb962bd09d526d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2950000000-758d5c3aa12b322cbee8	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

7010

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

Diethylmethyl(2-3-methyl-2-phenylvaleryloxy)-ethyl)ammonium bromide (CHEM020237)

Structure for CHEM020237: Diethylmethyl(2-3-methyl-2-phenylvaleryloxy)-ethyl)ammonium bromide