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Substance Name: Phosphorothioic acid, S-(2-((2-octylaminoethyl)amino)ethyl) ester, dihydrate
RN: 63980-98-3
InChIKey: AINWDCTYQQXGSV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H29-N2-O3-P-S.2H2-O

Molecular Weight

  • 348.442
 
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Names and Synonyms

Synonyms

  • Ethanethiol, 2-((2-octylaminoethyl)amino)-, dihydrogen phosphate (ester) dihydrate
  • Phosphorothioic acid, S-ester with 2-((2-octylaminoethyl)amino)ethanethiol, dihydrate
  • S-2-((2-Octylaminoethyl)amino)ethyl dihydrogen phosphorothioate dihydrate

Systematic Name

  • Phosphorothioic acid, S-(2-((2-octylaminoethyl)amino)ethyl) ester, dihydrate

Registry Numbers

CAS Registry Number

  • 63980-98-3

System Generated Number

  • 0063980983

Molecular Formulas

Molecular Formula

  • C12-H29-N2-O3-P-S.2H2-O

Molecular Formula Fragments

  • C12-H29-N2-O3-P-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C12H29N2O3PS.2H2O/c1-2-3-4-5-6-7-8-13-9-10-14-11-12-19-18(15,16)17;;/h13-14H,2-12H2,1H3,(H2,15,16,17);2*1H2

InChIKey

AINWDCTYQQXGSV-UHFFFAOYSA-N

Smiles

P(=O)(SCCNCCNCCCCCCCC)(O)O.O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 160mg/kg (160mg/kg)   Journal of Medicinal Chemistry. Vol. 12, Pg. 244, 1969.