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Substance Name: Esculin
RN: 531-75-9
UNII: 1Y1L18LQAF
InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N

Note

  • A derivative of COUMARIN with molecular formula C15H16O9.

Molecular Formula

  • C15-H16-O9

Molecular Weight

  • 340.2824
 
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Names and Synonyms

Results Name

  • Esculin

Name of Substance

  • 2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-
  • 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one
  • Esculin
  • Esculoside

MeSH Heading

  • Esculin

Synonyms

  • (-)-Esculin
  • 6,7-Dihydroxycoumarin-6-O-glucoside
  • 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin
  • 7-Hydroxy-6-cumarinyl-glucosid
  • 7-Hydroxy-6-glucosyloxy-2H-chromen
  • Aesculetin glukosid
  • CCRIS 5724
  • EINECS 208-517-5
  • Esculin
  • NSC 26665
  • UNII-1Y1L18LQAF
  • Venoplant

Systematic Names

  • 2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-
  • Aesculin
  • Esculin

Registry Numbers

CAS Registry Number

  • 531-75-9

FDA UNII

  • 1Y1L18LQAF

Other Registry Numbers

  • 1078728-35-4
  • 25360-17-2
  • 28633-38-7
  • 29008-74-0
  • 97882-87-6

System Generated Number

  • 0000531759

Structure Descriptors

InChI

1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

InChIKey

XHCADAYNFIFUHF-TVKJYDDYSA-N

Smiles

OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1900mg/kg (1900mg/kg)   Acta Pharmaceutica Vol. 48, Pg. 127, 1998.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 205 dec deg C   EXP
log P (octanol-water) -1.710 (none)   EST
Atmospheric OH Rate Constant 1.01E-10 cm3/molecule-sec 25 EST

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