Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Caffeine, 8-mercapto-, hydrochloride
RN: 56223-58-6
InChIKey: VJTLRONPTOKCQJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H10-N4-O2-S.Cl-H

Molecular Weight

  • 262.72
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • 1H-Purine-2,6-dione, 3,7-dihydro-8-mercapto-1,3,7-trimethyl-, monohydrochloride
  • 8-Mercaptocaffeine hydrochloride

Systematic Name

  • Caffeine, 8-mercapto-, hydrochloride

Registry Numbers

CAS Registry Number

  • 56223-58-6

System Generated Number

  • 0056223586

Molecular Formulas

Molecular Formula

  • C8-H10-N4-O2-S.Cl-H

Molecular Formula Fragments

  • C8-H10-N4-O2-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C8H10N4O2S.ClH/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13;/h1-3H3,(H,9,15);1H

InChIKey

VJTLRONPTOKCQJ-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=O)=O)[N+](C)C(=N2)S.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1210mg/kg (1210mg/kg)   Pharmaceutical Chemistry Journal Vol. 9, Pg. 234, 1975.