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Substance Name: AI 3-26991
RN: 13358-11-7
UNII: 2A5S1H7FO1
InChIKey: MVKYQJHRHHQPDM-UHFFFAOYSA-N

Molecular Formula

  • C22-H35-N-O2

Molecular Weight

  • 345.523
 
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Names and Synonyms

Results Name

  • AI 3-26991

Name of Substance

  • N-(2-Ethylhexyl)-1-isopropyl-4-methylbiclyclo(2:2:2)oct-5-ene-2,3-dicarboximide

Synonyms

  • AI3-26991
  • N-(2-Ethylhexyl)-1-isopropyl-4-methylbiclyclo(2:2:2)oct-5-ene-2,3-dicarboximide
  • Synepirin 500
  • UNII-2A5S1H7FO1

Systematic Names

  • 4,7-Ethano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-
  • Bicyclo(2.2.2)oct-5-ene-2,3-dicarboximide, N-(2-ethylhexyl)-1-isopropyl-4-methyl-

Registry Numbers

CAS Registry Number

  • 13358-11-7

FDA UNII

  • 2A5S1H7FO1

System Generated Number

  • 0013358117

Structure Descriptors

InChI

1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-18H,6-9,11,13-14H2,1-5H3

InChIKey

MVKYQJHRHHQPDM-UHFFFAOYSA-N

Smiles

C1([C@@H]2[C@@]3(CC[C@@]([C@@H]2C(=O)N1C[C@@H](CCCC)CC)(C)C=C3)C(C)C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 20gm/kg (20000mg/kg)   Yakkyoku. Pharmacy. Vol. 32, Pg. 605, 1981.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 5.96 (none)   EXP
Water Solubility 0.054 mg/L 25 EST
Vapor Pressure 9.37E-10 mm Hg 25 EST
Henry's Law Constant 1.18E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.98E-11 cm3/molecule-sec 25 EST

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