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Substance Name: 2,6,7-Trioxabicyclo(2.2.2)octane-3-carbonitrile, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
RN: 107829-39-0
InChIKey: KOTGUJCMDOQJFB-UHFFFAOYSA-N

Molecular Formula

  • C18-H19-N-O3

Molecular Weight

  • 297.352
 
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Names and Synonyms

Synonym

  • 4-(1,1-Dimethylethyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octane-3-carbonitrile

Systematic Name

  • 2,6,7-Trioxabicyclo(2.2.2)octane-3-carbonitrile, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-

Registry Numbers

CAS Registry Number

  • 107829-39-0

Other Registry Numbers

  • 114096-06-9
  • 137787-82-7

System Generated Number

  • 0107829390

Structure Descriptors

InChI

1S/C18H19NO3/c1-5-13-6-8-14(9-7-13)18-20-11-17(12-21-18,16(2,3)4)15(10-19)22-18/h1,6-9,15H,11-12H2,2-4H3

InChIKey

KOTGUJCMDOQJFB-UHFFFAOYSA-N

Smiles

C12(O[C@@H](C(CO1)(CO2)C(C)(C)C)C#N)c1ccc(cc1)C#C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 84ug/kg (0.084mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: TREMOR		 Journal of Medicinal Chemistry. Vol. 31, Pg. 1064, 1988.