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Substance Name: Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-((phenylsulfonyl)amino)ethyl)thio)-,monosodium salt, monohydrate
RN: 123226-87-9
InChIKey: DAFIQPUPSXIZJB-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H20-N-O5-S2.Na.H2-O

Molecular Weight

  • 477.535
 
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Names and Synonyms

Synonym

  • Sodium 11-(2-(phenylsulfonyl)aminoethyl)thio-6,11-dihydrodibenzo(b,e)oxepin-2-carboxylate H2O

Systematic Name

  • Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-((phenylsulfonyl)amino)ethyl)thio)-,monosodium salt, monohydrate

Registry Numbers

CAS Registry Number

  • 123226-87-9

System Generated Number

  • 0123226879

Molecular Formulas

Molecular Formula

  • C23-H20-N-O5-S2.Na.H2-O

Molecular Formula Fragments

  • C23-H20-N-O5-S2
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C23H21NO5S2.Na/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-29-21)30-13-12-24-31(27,28)18-7-2-1-3-8-18;/h1-11,14,22,24H,12-13,15H2,(H,25,26);/q;+1/p-1

InChIKey

DAFIQPUPSXIZJB-UHFFFAOYSA-M

Smiles

c1ccc(cc1)S(=O)(=O)NCCSC2c3ccccc3COc4c2cc(cc4)C(=O)[O-].[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 100mg/kg (100mg/kg)   United States Patent Document. Vol. #4882351,
mouse LD oral > 300mg/kg (300mg/kg)   United States Patent Document. Vol. #4882351,