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Substance Name: Thujone
RN: 546-80-5
UNII: R0SQ9G0DU5
InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N
Classification Codes
- Drug / Therapeutic Agent
- Tumor Data
Molecular Formula
- C10-H16-O
Molecular Weight
- 152.2354
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Thujone
Synonyms
- (-)-3-Isothujone
- (-)-alpha-Thujone
- 3-Thujanone, (-)-
- Absinthol
- BRN 4660369
- CCRIS 8582
- EINECS 208-912-2
- Isothujone, (-)-
- l-Thujone
- NSC 93742
- Thujon
- Thujone
- UNII-R0SQ9G0DU5
Systematic Names
- 1-Isopropyl-4-methylbicyclo(3.1.0)hexan-3-one
- 3-Thujanone, (1S,4R,5R)-(-)-
- Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
Registry Numbers
CAS Registry Number
- 546-80-5
FDA UNII
- R0SQ9G0DU5
Other Registry Numbers
- 1310340-03-4
- 2407704-71-4
System Generated Number
- 0000546805
Structure Descriptors
InChI
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1InChIKey
USMNOWBWPHYOEA-MRTMQBJTSA-NSmiles
CC(C)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | 2157ug/kg (2.157mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 2, 1940. |
| rabbit | LD50 | intravenous | 31ug/kg (0.031mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 2, 1940. |
| rabbit | LD50 | subcutaneous | 362ug/kg (0.362mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 2, 1940. |
| rat | LD50 | oral | 500mg/kg (500mg/kg) | French Demande Patent Document. Vol. #2448856, | |
| rat | LDLo | intraperitoneal | 120mg/kg (120mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 65, Pg. 275, 1939. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | < 25 | deg C | EXP | |
| Boiling Point | 203 | deg C | EXP | |
| log P (octanol-water) | 2.650 | (none) | EST | |
| Water Solubility | 408 | mg/L | 25 | EST |
| Henry's Law Constant | 7.00E-05 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 5.12E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.