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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
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,11-12H2,2-4H3InChIKey
KOTGUJCMDOQJFB-UHFFFAOYSA-NSmiles
C12(O[C@@H](C(CO1)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. |