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Substance Name: beta-Thujaplicin
RN: 499-44-5
UNII: U5335D6EBI
InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N

Classification Codes

  • Anti-Infective Agents
  • Antineoplastic Agents
  • Antineoplastic Agents, Phytogenic
  • Chelating Agents
  • Drug / Therapeutic Agent
  • Iron Chelating Agents
  • Natural Product
  • Sequestering Agents

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.2028
 
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Names and Synonyms

Results Name

  • beta-Thujaplicin

Name of Substance

  • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
  • 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one
  • beta-Thujaplicin
  • Hinokitiol
  • Isopropyltropolone

Synonyms

  • 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one
  • 4-08-00-00488 (Beilstein Handbook Reference)
  • 4-Isopropyltropolone
  • AI3-28398
  • beta-Isopropyltropolon
  • beta-Thujaplicin
  • beta-Thujaplicine
  • BRN 2045206
  • EINECS 207-880-7
  • Hinokitiol
  • Hinokitol
  • NSC 18804
  • THUJAPLICIN, BETA
  • Tropolone, 4-isopropyl-
  • UNII-U5335D6EBI

Systematic Names

  • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
  • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-
  • 2-Hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one

Registry Numbers

CAS Registry Number

  • 499-44-5

FDA UNII

  • U5335D6EBI

Other Registry Numbers

  • 1411673-73-8
  • 333760-35-3
  • 772-41-8

System Generated Number

  • 0000499445

Structure Descriptors

InChI

1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

InChIKey

FUWUEFKEXZQKKA-UHFFFAOYSA-N

Smiles

CC(C)c1cccc(=O)c(c1)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo subcutaneous 500mg/kg (500mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 48, Pg. 722, 1959.
mouse LD50 intraperitoneal 85mg/kg (85mg/kg)   Journal of Medicinal Chemistry. Vol. 6, Pg. 755, 1963.
mouse LD50 intravenous 128mg/kg (128mg/kg) BEHAVIORAL: ANALGESIA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971.
mouse LD50 subcutaneous 541mg/kg (541mg/kg) BEHAVIORAL: ANALGESIA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971.
rabbit LD50 skin > 2gm/kg (2000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)
National Technical Information Service. Vol. OTS0570591,
rat LDLo oral 500mg/kg (500mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: OTHER CHANGES
National Technical Information Service. Vol. OTS0570591,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.830 (none)   EST
Water Solubility 1200 mg/L 25 EXP
Atmospheric OH Rate Constant 8.48E-11 cm3/molecule-sec 25 EST

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