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Substance Name: Ethanethiol, 2-(bis(4-(p-chlorophenoxy)butyl)amino)-, hydrogen sulfate (ester)
RN: 21220-79-1
InChIKey: WFJHQGRQWDDBJB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H29-Cl2-N-O5-S2

Molecular Weight

  • 522.511
 
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Names and Synonyms

Synonyms

  • 2-(Bis(4-(p-chlorophenoxy)butyl)amino)ethanethiol hydrogen sulfate (ester)
  • S-2-(Bis(4-(p-chlorophenoxy)butyl)amino)ethyl thiosulfate

Systematic Name

  • Ethanethiol, 2-(bis(4-(p-chlorophenoxy)butyl)amino)-, hydrogen sulfate (ester)

Registry Numbers

CAS Registry Number

  • 21220-79-1

System Generated Number

  • 0021220791

Structure Descriptors

InChI

1S/C22H29Cl2NO5S2/c23-19-5-9-21(10-6-19)29-16-3-1-13-25(15-18-31-32(26,27)28)14-2-4-17-30-22-11-7-20(24)8-12-22/h5-12H,1-4,13-18H2,(H,26,27,28)

InChIKey

WFJHQGRQWDDBJB-UHFFFAOYSA-N

Smiles

S(=O)(=O)(O)SCCN(CCCCOc1ccc(cc1)Cl)CCCCOc1ccc(cc1)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1300mg/kg (1300mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 1190, 1968.