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Substance Name: Isopsoralen
RN: 523-50-2
UNII: CZZ080D7BD
InChIKey: XDROKJSWHURZGO-UHFFFAOYSA-N

Note

  • Used as tranquillizer; sedative; or anticonvulsant.

Molecular Formula

  • C11-H6-O3

Molecular Weight

  • 186.1654
 

Classification Codes

Classification Codes

  • Anticonvulsants
  • Central Nervous System Agents
  • Central Nervous System Depressants
  • Drug / Therapeutic Agent
  • Indicators and Reagents
  • Intercalating Agents
  • Mutation Data
  • Psychotropic Drugs
  • Tranquilizing Agents
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms

Name of Substance

  • Angelicin
  • Isopsoralen

Synonyms

  • 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, delta-lactone
  • 2H-Furo(2,3-H)-1-benzopyran-2-one
  • 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone
  • 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone
  • 5-19-04-00447 (Beilstein Handbook Reference)
  • Angecin
  • Angelicin
  • Angelicin (coumarin deriv)
  • Angelicin (coumarin derivative)
  • Angelicin (VAN)
  • BRN 0153970
  • CCRIS 4276
  • Furo(2,3-h)coumarin
  • Furo(5',4':7,8)coumarin
  • HSDB 3554
  • Isopsoralen
  • NSC 404563
  • UNII-CZZ080D7BD

Systematic Names

  • 2H-Furo(2,3-h)(1)benzopyran-2-one
  • Angelicin

Registry Numbers

CAS Registry Number

  • 523-50-2

FDA UNII

  • CZZ080D7BD

Other Registry Number

  • 39310-13-9

System Generated Number

  • 0000523502

Structure Descriptors

InChI

1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

InChIKey

XDROKJSWHURZGO-UHFFFAOYSA-N

Smiles

c1cc2c(cco2)c3c1ccc(=O)o3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 254mg/kg (254mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: ANALGESIA

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Indian Journal of Medical Research. Vol. 63, Pg. 833, 1975.
rat LD50 intraperitoneal 165mg/kg (165mg/kg) BEHAVIORAL: ANALGESIA

BEHAVIORAL: ATAXIA

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Indian Journal of Medical Research. Vol. 63, Pg. 833, 1975.
rat LD50 oral 322mg/kg (322mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: ANALGESIA

BEHAVIORAL: ATAXIA
Indian Journal of Medical Research. Vol. 63, Pg. 833, 1975.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.08 (none)   EXP
Water Solubility 860 mg/L 25 EST
Vapor Pressure 2.24E-05 mm Hg 25 EST
Henry's Law Constant 6.77E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.18E-11 cm3/molecule-sec 25 EST

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