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Substance Name: Simfibrate [INN:JAN]
RN: 14929-11-4
UNII: L2R75RQX26
InChIKey: JLRNKCZRCMIVKA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H26-Cl2-O6

Molecular Weight

  • 469.358
 
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Names and Synonyms

Name of Substance

  • Simfibrate
  • Simfibrate [INN:JAN]

Synonyms

  • 1,3-Propanediol bis(2-(4-chlorophenoxy)-2-methylpropionate)
  • 1,3-Propanediol bis(alpha-(p-chlorophenoxy)isobutyrate)
  • 2-(4-Chlorophenoxy)-2-methylpropanoic acid 1,3-propanediyl ester
  • 2-(p-Chlorophenoxy)-2-methylpropionic acid trimethylene ester
  • BRN 1897652
  • Cholesolvin
  • CLY-503
  • EINECS 238-998-7
  • Simfibrate
  • Simfibratum
  • Simfibratum [INN-Latin]
  • Sinfibrate
  • Sinfibrato
  • Sinfibrato [INN-Spanish]
  • UNII-L2R75RQX26

Systematic Names

  • 2-(p-Chlorophenoxy)-2-methylpropionic acid trimethylene ester
  • Propionic acid, 2-(p-chlorophenoxy)-2-methyl-, 1,3-propanediyl ester
  • Simfibrate

Registry Numbers

CAS Registry Number

  • 14929-11-4

FDA UNII

  • L2R75RQX26

System Generated Number

  • 0014929114

Structure Descriptors

InChI

1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

InChIKey

JLRNKCZRCMIVKA-UHFFFAOYSA-N

Smiles

C(=O)(OCCCOC(C(C)(C)Oc1ccc(cc1)Cl)=O)C(Oc1ccc(cc1)Cl)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 3300mg/kg (3300mg/kg)   Drugs in Japan Vol. 6, Pg. 369, 1982.
mouse LD50 oral 3300mg/kg (3300mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 90, Pg. 926, 1970.
mouse LD50 subcutaneous > 20gm/kg (20000mg/kg)   Drugs in Japan Vol. 6, Pg. 369, 1982.
rat LD50 intraperitoneal 4450mg/kg (4450mg/kg)   Drugs in Japan Vol. 6, Pg. 369, 1982.
rat LD50 oral 7300mg/kg (7300mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 90, Pg. 926, 1970.
rat LD50 subcutaneous > 20gm/kg (20000mg/kg)   Drugs in Japan Vol. 6, Pg. 369, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 52 deg C   EXP
log P (octanol-water) 6.410 (none)   EST
Atmospheric OH Rate Constant 1.96E-11 cm3/molecule-sec 25 EST

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