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Substance Name: Paeonol
RN: 552-41-0
UNII: 3R834EPI82
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C9-H10-O3

Molecular Weight

  • 166.175
 
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Names and Synonyms

Name of Substance

  • Paeonol

Synonyms

  • 4-08-00-01793 (Beilstein Handbook Reference)
  • 4-O-Methylresacetophenone
  • AI3-10581
  • BRN 1282794
  • EINECS 209-012-2
  • NSC 401442
  • Paeonol
  • Peonol
  • Resacetophenone, 4-O-methyl ester
  • Resacetophenone-4-methyl ether
  • UNII-3R834EPI82

Systematic Names

  • 1-(2-Hydroxy-4-methoxyphenyl)ethanone
  • 2'-Hydroxy-4'-methoxyacetophenone
  • Acetophenone, 2'-hydroxy-4'-methoxy- (7CI,8CI)
  • Ethanone, 1-(2-hydroxy-4-methoxyphenyl)- (9CI)
  • Paeonol

Registry Numbers

CAS Registry Number

  • 552-41-0

FDA UNII

  • 3R834EPI82

System Generated Number

  • 0000552410

Structure Descriptors

InChI

1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

InChIKey

UILPJVPSNHJFIK-UHFFFAOYSA-N

Smiles

c1(c(cc(OC)cc1)O)C(C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 781mg/kg (781mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Yakugaku Zasshi. Journal of Pharmacy. Vol. 89, Pg. 1205, 1969.
mouse LD50 intravenous 196mg/kg (196mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Yakugaku Zasshi. Journal of Pharmacy. Vol. 89, Pg. 1205, 1969.
mouse LD50 oral 490mg/kg (490mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 49, Pg. 84, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 52.5 deg C   EXP
log P (octanol-water) 1.98 (none)   EXP
Water Solubility 4970 mg/L 25 EST
Vapor Pressure 6.83E-04 mm Hg 25 EST
Henry's Law Constant 7.60E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.01E-10 cm3/molecule-sec 25 EST

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