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Substance Name: Phosphorothioic acid, S-ester with N-(2-((2-mercaptoethyl)amino)ethyl)-1,2-cyclohexanedicarboximide, monosodium salt, cis-
RN: 31337-83-4
InChIKey: QGZKDQCKHBVNPT-JMVWIVNTSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H20-N2.O5-P-S.Na.4H2-O

Molecular Weight

  • 358.329
 
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Names and Synonyms

Synonym

  • S-2-(2-(cis-1,2-Cyclohexanedicarboximido)ethylamino)-ethyl sodium hydrogen phosphorothioate

Systematic Name

  • Phosphorothioic acid, S-ester with N-(2-((2-mercaptoethyl)amino)ethyl)-1,2-cyclohexanedicarboximide, monosodium salt, cis-

Registry Numbers

CAS Registry Number

  • 31337-83-4

System Generated Number

  • 0031337834

Molecular Formulas

Molecular Formula

  • C12-H20-N2.O5-P-S.Na.4H2-O

Molecular Formula Fragments

  • C12-H20-N2
  • COMPONENT
  • H2-O
  • Na
  • O5-P-S

Structure Descriptors

InChI

1S/C12H21N2O5PS.Na/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-5-13-6-8-21-20(17,18)19;/h9-10,13H,1-8H2,(H2,17,18,19);/q;+1/p-1/t9-,10+;

InChIKey

QGZKDQCKHBVNPT-JMVWIVNTSA-M

Smiles

[Na+].C1(N(C([C@H]2CCCC[C@@H]12)=O)CCNCCSP(=O)([O-])O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 390mg/kg (390mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 350, 1971.
mouse LD50 oral > 900mg/kg (900mg/kg)   Journal of Medicinal Chemistry. Vol. 14, Pg. 350, 1971.