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Substance Name: 8-(Nonylthio)-caffeine
RN: 73747-38-3
UNII: LQ3S9Q19XC
InChIKey: SXZNHFFRABVGJZ-UHFFFAOYSA-N

Molecular Formula

  • C17-H28-N4-O2-S

Molecular Weight

  • 352.5
 
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Names and Synonyms

Name of Substance

  • 8-(Nonylthio)-caffeine

Synonyms

  • 8-(Nonylthio)caffeine
  • Caffeine, 8-(nonylthio)-
  • NSC 81488
  • UNII-LQ3S9Q19XC

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-(nonylthio)- (9CI)
  • Caffeine, 8-(nonylthio)-

Registry Numbers

CAS Registry Number

  • 73747-38-3

FDA UNII

  • LQ3S9Q19XC

System Generated Number

  • 0073747383

Structure Descriptors

InChI

1S/C17H28N4O2S/c1-5-6-7-8-9-10-11-12-24-16-18-14-13(19(16)2)15(22)21(4)17(23)20(14)3/h5-12H2,1-4H3

InChIKey

SXZNHFFRABVGJZ-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n1)SCCCCCCCCC)c(n(C)c(n2C)=O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 320mg/kg (320mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02444,