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Substance Name: Allicin
RN: 539-86-6
UNII: 3C39BY17Y6
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N

Note

  • Antibacterial principle of Allium sativum (garlic); TH - CIAF.

Molecular Formula

  • C6-H10-O-S2

Molecular Weight

  • 162.276
 

Classification Codes

  • Anti-Infective Agents
  • Antilipemic Agents
  • Antimetabolites
  • Antioxidants
  • Drug / Therapeutic Agent
  • Free Radical Scavengers
  • Hypoglycemic Agents
  • Hypolipidemic Agents
  • Lipid Regulating Agents
  • Natural Product
  • Protective Agents
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Names and Synonyms

Name of Substance

  • Allicin

Synonyms

  • 4-04-00-00007 (Beilstein Handbook Reference)
  • Allicin
  • Allylthiosulphinic acid allyl ester
  • BRN 1752823
  • CCRIS 9053
  • Diallyl thiosulfinate
  • Diallyldisulfid-S-oxid
  • EINECS 208-727-7
  • Garlic extract
  • Thio-2-propene-1-sulfinic acid S-allyl ester
  • UNII-3C39BY17Y6

Systematic Names

  • 2-Propene-1-sulfinic acid, thio-, S-allyl ester
  • 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI)
  • S-Allyl acrylo-1-sulphinothioate
  • Thio-2-propene-1-sulfinic acid S-allyl ester

Registry Numbers

CAS Registry Number

  • 539-86-6

FDA UNII

  • 3C39BY17Y6

System Generated Number

  • 0000539866

Structure Descriptors

InChI

1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

InChIKey

JDLKFOPOAOFWQN-UHFFFAOYSA-N

Smiles

C=CC[S@@](SCC=C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 60mg/kg (60mg/kg)   Journal of the American Chemical Society. Vol. 66, Pg. 1950, 1944.
mouse LD50 subcutaneous 120mg/kg (120mg/kg)   Journal of the American Chemical Society. Vol. 66, Pg. 1950, 1944.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.870 (none)   EST
Water Solubility 2.40E+04 mg/L 10 EXP
Atmospheric OH Rate Constant 2.92E-10 cm3/molecule-sec 25 EST

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