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Substance Name: Cheirolin
RN: 505-34-0
UNII: 8DA547512J
InChIKey: ZSJGCHNCYSHQEU-UHFFFAOYSA-N

Note

  • Has Nrf2-inducing activity.

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C5-H9-N-O2-S2

Molecular Weight

  • 179.263
 
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Names and Synonyms

Name of Substance

  • Cheirolin

Synonyms

  • 1-Isothiocyanato-3-(methylsulfonyl)propane
  • 4-04-00-01664 (Beilstein Handbook Reference)
  • BRN 1768925
  • Cheirolin
  • Cheiroline
  • Methylpropylsulfone mustard oil
  • UNII-8DA547512J

Systematic Names

  • Isothiocyanic acid, 3-(methylsulfonyl)propyl ester
  • Propane, 1-isothiocyanato-3-(methylsulfonyl)- (9CI)

Registry Numbers

CAS Registry Number

  • 505-34-0

FDA UNII

  • 8DA547512J

System Generated Number

  • 0000505340

Structure Descriptors

InChI

1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3

InChIKey

ZSJGCHNCYSHQEU-UHFFFAOYSA-N

Smiles

C(CS(C)(=O)=O)CN=C=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2mg/kg (2mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 359, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 47.5 deg C   EXP
log P (octanol-water) 0.340 (none)   EST
Water Solubility 1.40E+04 mg/L 50 EXP
Atmospheric OH Rate Constant 1.26E-11 cm3/molecule-sec 25 EST

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