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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-, 2-phenylethyl ester
RN: 80772-71-0
InChIKey: YMNUQLHCSOVTHI-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H28-O3-S

Molecular Weight

  • 408.5592
 
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Names and Synonyms

Synonyms

  • BRN 3567853
  • Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate

Systematic Name

  • Dibenzo(b,e)thiepin-3-acetic acid, 6,6a,7,8,9,10,10a,11-octahydro-alpha-methyl-11-oxo-, 2-phenylethyl ester

Registry Numbers

CAS Registry Number

  • 80772-71-0

System Generated Number

  • 0080772710

Structure Descriptors

InChI

1S/C25H28O3S/c1-17(25(27)28-14-13-18-7-3-2-4-8-18)19-11-12-22-23(15-19)29-16-20-9-5-6-10-21(20)24(22)26/h2-4,7-8,11-12,15,17,20-21H,5-6,9-10,13-14,16H2,1H3

InChIKey

YMNUQLHCSOVTHI-UHFFFAOYSA-N

Smiles

CC(c1ccc2c(c1)SCC3CCCCC3C2=O)C(=O)OCCc4ccccc4

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 644mg/kg (644mg/kg)   Journal of Medicinal Chemistry. Vol. 33, Pg. 504, 1990.