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Substance Name: Dibenzo(b,e)thiepin-3-acetic acid, 6,6a,7,8,9,10,10a,11-octahydro-alpha-methyl-11-oxo-
RN: 80772-14-1
InChIKey: XPJMITWYFJZDQM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H20-O3-S

Molecular Weight

  • 304.408
 
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Names and Synonyms

Synonyms

  • BRN 3593902
  • trans-2-(6,6a,7,8,9,10,10a,11-Octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionic acid

Systematic Name

  • Dibenzo(b,e)thiepin-3-acetic acid, 6,6a,7,8,9,10,10a,11-octahydro-alpha-methyl-11-oxo-

Registry Numbers

CAS Registry Number

  • 80772-14-1

System Generated Number

  • 0080772141

Structure Descriptors

InChI

1S/C17H20O3S/c1-10(17(19)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)18/h6-8,10,12-13H,2-5,9H2,1H3,(H,19,20)

InChIKey

XPJMITWYFJZDQM-UHFFFAOYSA-N

Smiles

CC(c1ccc2c(c1)SCC3CCCCC3C2=O)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 200mg/kg (200mg/kg)   Journal of Medicinal Chemistry. Vol. 33, Pg. 504, 1990.