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Substance Name: Hexethal
RN: 77-30-5
UNII: 62AYA1LUDJ
InChIKey: PSTVHRSUNBSVIJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H20-N2-O3

Molecular Weight

  • 240.301
 
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Names and Synonyms

Results Name

  • Hexethal

Name of Substance

  • Hexethal

Synonyms

  • 5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Ethyl-5-hexylbarbituric acid
  • Acide hexylethylbarbiturique
  • Acide hexylethylbarbiturique [French]
  • Hexethal
  • Hexethal (VAN)
  • NSC 32303
  • Ortal
  • Ortol
  • Ortol (VAN)
  • UNII-62AYA1LUDJ

Systematic Names

  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-hexyl- (9CI)
  • Barbituric acid, 5-ethyl-5-hexyl-

Registry Numbers

CAS Registry Number

  • 77-30-5

FDA UNII

  • 62AYA1LUDJ

System Generated Number

  • 0000077305

Structure Descriptors

InChI

1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)

InChIKey

PSTVHRSUNBSVIJ-UHFFFAOYSA-N

Smiles

CCCCCCC1(CC)C(=O)NC(=O)NC1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 270mg/kg (270mg/kg) BEHAVIORAL: SLEEP

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Journal of Pharmacology and Experimental Therapeutics. Vol. 55, Pg. 152, 1935.
mouse LDLo subcutaneous 600mg/kg (600mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 99, Pg. 1852, 1928.

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 8 (none)   EXP
log P (octanol-water) 2.46 (none)   EXP
Water Solubility 212 mg/L 25 EST
Vapor Pressure 5.68E-12 mm Hg 25 EST
Henry's Law Constant 1.12E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.58E-11 cm3/molecule-sec 25 EST

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