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Substance Name: Thymoquinone
RN: 490-91-5
UNII: O60IE26NUF
InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N

Note

  • Constituent of cedarwood; can cause dermatitis.

Classification Code

  • Mutation Data

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.2028
 
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Names and Synonyms

Name of Substance

  • Thymoquinone

Synonyms

  • 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-
  • 2-Isopropyl-5-methyl-p-benzoquinone
  • 4-07-00-02100 (Beilstein Handbook Reference)
  • AI3-17758
  • BRN 1939047
  • CCRIS 7152
  • EINECS 207-721-1
  • NSC 2228
  • p-Cymene-2,5-dione
  • Thymoquinon
  • Thymoquinone
  • UNII-O60IE26NUF

Systematic Names

  • 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
  • 2-Isopropyl-5-methyl-p-benzoquinone
  • p-Mentha-3,6-diene-2,5-dione
  • Thymoquinone

Registry Numbers

CAS Registry Number

  • 490-91-5

FDA UNII

  • O60IE26NUF

System Generated Number

  • 0000490915

Structure Descriptors

InChI

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

InChIKey

KEQHJBNSCLWCAE-UHFFFAOYSA-N

Smiles

CC(C)C1=CC(=O)C(=CC1=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 10mg/kg (10mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 1227, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 45.5 deg C   EXP
Boiling Point 232 deg C   EXP
log P (octanol-water) 2.2 (none)   EXP
Water Solubility 865 mg/L 25 EST
Vapor Pressure 5.85E-03 mm Hg 25 EST
Henry's Law Constant 5.28E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.37E-11 cm3/molecule-sec 25 EST

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