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Substance Name: Trepibutone [INN:JAN]
RN: 41826-92-0
UNII: H1187LU49Q
InChIKey: YPTFHLJNWSJXKG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H22-O6

Molecular Weight

  • 310.344
 
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Names and Synonyms

Name of Substance

  • 3-(2',4',5'-Triethoxybenzoyl)propionic acid
  • Trepibutone
  • Trepibutone [INN:JAN]

Synonyms

  • 2,4,5-Triethoxy-gamma-oxobenzenebutanoic acid
  • 3-(2,4,5-Triethoxybenzoyl)propionic acid
  • AA149
  • BRN 2059640
  • Colibil
  • Supacal
  • Trepibuton
  • Trepibuton [INN-Spanish]
  • Trepibutone
  • Trepibutonum
  • Trepibutonum [INN-Latin]
  • Triethoxybenzoylpropionate
  • UNII-H1187LU49Q

Systematic Names

  • 2,3,4-Triethoxy-gamma-oxobenzenebutanoic acid
  • 3-(2,4,5-Triethoxybenzoyl)propionic acid
  • Propionic acid, 3-(2,4,5-triethoxybenzoyl)-

Registry Numbers

CAS Registry Number

  • 41826-92-0

FDA UNII

  • H1187LU49Q

System Generated Number

  • 0041826920

Structure Descriptors

InChI

1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)

InChIKey

YPTFHLJNWSJXKG-UHFFFAOYSA-N

Smiles

c1(c(cc(OCC)c(c1)OCC)OCC)C(CCC(O)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 510mg/kg (510mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 22, Pg. 1501, 1980.
mouse LD50 intravenous 500mg/kg (500mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980.
mouse LD50 oral 1310mg/kg (1310mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 22, Pg. 1501, 1980.
mouse LD50 subcutaneous 625mg/kg (625mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 22, Pg. 1501, 1980.
rat LD50 intraperitoneal 410mg/kg (410mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980.
rat LD50 intravenous 350mg/kg (350mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980.
rat LD50 oral 2450mg/kg (2450mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980.
rat LD50 subcutaneous 570mg/kg (570mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 811, 1980.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 150.5 deg C   EXP
log P (octanol-water) 2.620 (none)   EST
Atmospheric OH Rate Constant 2.10E-10 cm3/molecule-sec 25 EST

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