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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
 
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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/s1

InChIKey

USMNOWBWPHYOEA-MRTMQBJTSA-N

Smiles

CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2

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.