Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: gamma-Thujaplicin
RN: 672-76-4
InChIKey: WKEWHSLZDDZONF-UHFFFAOYSA-N

Note

  • A metal chelating agent.

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.203
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Regulatory Agencies (Superlist Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Results Name

  • gamma-Thujaplicin

Name of Substance

  • 2-Hydroxy-5-isopropyl- 2,4,6-cycloheptatrienone

Synonyms

  • 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one
  • 4-08-00-00495 (Beilstein Handbook Reference)
  • 5-Isopropyltropolone
  • AI3-28399
  • BRN 2044323
  • gamma-Thujaplicin
  • gamma-Thujaplicine
  • NSC 18805
  • NSC 402794
  • NSC 43338
  • THUJAPLICIN, ALPHA

Systematic Names

  • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-
  • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl- (8CI)

Registry Numbers

CAS Registry Number

  • 672-76-4

System Generated Number

  • 0000672764

Structure Descriptors

InChI

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

InChIKey

WKEWHSLZDDZONF-UHFFFAOYSA-N

Smiles

c1(ccc(=O)c(cc1)O)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo intravenous 100mg/kg (100mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 48, Pg. 722, 1959.
mouse LD50 intraperitoneal 162mg/kg (162mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 48, Pg. 722, 1959.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.89 (none)   EXP
Water Solubility 1590 mg/L 25 EST
Vapor Pressure 3.90E-05 mm Hg 25 EST
Henry's Law Constant 2.98E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.48E-11 cm3/molecule-sec 25 EST

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