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Substance Name: Valethamate bromide [JAN:NF]
RN: 90-22-2
UNII: 6XFR940M2A
InChIKey: CEJGGHKJHDHLAZ-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C19-H32-N-O2.Br

Molecular Weight

  • 386.371
 
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Names and Synonyms

Name of Substance

  • Valethamate
  • Valethamate bromide [JAN:NF]

Synonyms

  • 2-Diethylaminoethyl 2-phenyl-3-methylvalerate methyl bromide
  • 2-Diethylaminoethyl 3-methyl-2-phenylvalerate methylbromide
  • 3-Methyl-2-phenylvaleric acid 2-diethylaminoethyl ester methyl bromide
  • 3-Methyl-2-phenylvaleric acid diethyl(2-hydroxyethyl)methylammonium bromide ester
  • Diethyl(2-hydroxyethyl)methyl-ammonium bromide 3-methyl-2-phenylvalerate
  • Diethyl(2-hydroxyethyl)methylammonium 3-methyl-2-phenylvalerate bromide
  • Ediposin
  • EINECS 201-977-8
  • Epidosin
  • Epidozin
  • Murel
  • Phenylmethylvaleriansaeure-beta-diaethylaminoaethylester-brommethylat
  • Phenylmethylvaleriansaeure-beta-diaethylaminoaethylester-brommethylat [German]
  • Resitan
  • UNII-6XFR940M2A
  • Valeric acid, 3-methyl-2-phenyl-, ester with diethyl(2-hydroxyethyl)methylammonium bromide
  • Valethamate
  • Valethamate bromide

Systematic Names

  • Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, 3-methyl-2-phenylvalerate
  • Diethyl(methyl)(2-(3-methyl-2-phenylvaleryloxy)ethyl)ammonium bromide
  • Ethanaminium, 2-((3-methyl-2-phenylvaleryl)oxy)-N,N-diethyl-N-methyl-, bromide (9CI)
  • N,N-Diethyl-N-methyl-2-((3-methyl-1-oxo-2-phenylpent yl)oxy)ethanaminium
  • N,N-Diethyl-N-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium bromide

Registry Numbers

CAS Registry Number

  • 90-22-2

FDA UNII

  • 6XFR940M2A

System Generated Number

  • 0000090222

Molecular Formulas

Molecular Formula

  • C19-H32-N-O2.Br

Molecular Formula Fragments

  • Br
  • C19-H32-N-O2
  • COMPONENT

Structure Descriptors

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

InChIKey

CEJGGHKJHDHLAZ-UHFFFAOYSA-M

Smiles

c1([C@@H](C(OCC[N+](CC)(CC)C)=O)[C@@H](CC)C)ccccc1.[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 4200ug/kg (4.2mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.
mouse LD50 oral 330mg/kg (330mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 599, 1955.
mouse LD50 subcutaneous 105mg/kg (105mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 245, 1974.
rabbit LD50 intravenous 9500ug/kg (9.5mg/kg)   "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 123, 1969.
rat LD50 intravenous 4200ug/kg (4.2mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.
rat LD50 oral 1260mg/kg (1260mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.
rat LD50 subcutaneous 575mg/kg (575mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 101.5 deg C   EXP
log P (octanol-water) 1.060 (none)   EST
Atmospheric OH Rate Constant 4.13E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.