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Substance Name: Ethanethiol, 2-(4-(3,4-dimethoxyphenyl)butyl)amino-, hydrogen sulfate (ester)
RN: 21224-62-4
InChIKey: XPECYTOPDCVNQL-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H23-N-O5-S2

Molecular Weight

  • 349.47
 
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Names and Synonyms

Synonyms

  • 2-((4-(3,4-Dimethoxyphenyl)butyl)amino)ethanethiol hydrogen sulfate (ester)
  • S-2-((4-(m,p-Dimethoxyphenyl)butyl)amino)ethyl thiosulfate

Systematic Name

  • Ethanethiol, 2-(4-(3,4-dimethoxyphenyl)butyl)amino-, hydrogen sulfate (ester)

Registry Numbers

CAS Registry Number

  • 21224-62-4

System Generated Number

  • 0021224624

Structure Descriptors

InChI

1S/C14H23NO5S2/c1-19-13-7-6-12(11-14(13)20-2)5-3-4-8-15-9-10-21-22(16,17)18/h6-7,11,15H,3-5,8-10H2,1-2H3,(H,16,17,18)

InChIKey

XPECYTOPDCVNQL-UHFFFAOYSA-N

Smiles

S(=O)(=O)(O)SCCNCCCCc1cc(c(cc1)OC)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 350mg/kg (350mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 1190, 1968.