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Substance Name: Aloin [BAN]
RN: 1415-73-2
UNII: 648RW354S9
InChIKey: AFHJQYHRLPMKHU-OSYMLPPYSA-N

Molecular Formulas

  • C20-H14-O4
  • C21-H22-O9

Molecular Weight

  • 418.3958
 
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Names and Synonyms

Name of Substance

  • Aloin
  • Aloin [BAN]
  • Barbaloin

Synonyms

  • 1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone
  • 10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone
  • 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone
  • 10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone
  • Aloin
  • Aloinum
  • Barbaloin
  • EINECS 215-808-0
  • NSC 227189
  • NSC 631263
  • UNII-648RW354S9

Systematic Names

  • (R)-10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one
  • 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-

Registry Numbers

CAS Registry Number

  • 1415-73-2

FDA UNII

  • 648RW354S9

Other Registry Numbers

  • 10361-17-8
  • 11019-96-8
  • 25429-08-7
  • 31017-11-5
  • 31048-97-2
  • 5133-19-7

System Generated Number

  • 0001415732

Structure Descriptors

InChI

1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

InChIKey

AFHJQYHRLPMKHU-OSYMLPPYSA-N

Smiles

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H]2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo oral 500mg/kg (500mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935.
mouse LD50 intravenous 200mg/kg (200mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 314, 1982.
pigeon LDLo subcutaneous 200mg/kg (200mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935.
rabbit LDLo subcutaneous 200mg/kg (200mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.550 (none)   EST
Water Solubility 8300 mg/L 20 EXP
Vapor Pressure 5.28E-21 mm Hg 25 EST
Henry's Law Constant 2.61E-21 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.77E-10 cm3/molecule-sec 25 EST

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