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Substance Name: Theophylline, 8-chloro-7-hydroxymethyl-, nitrite (ester)
RN: 63906-67-2
InChIKey: XHRKBDQMDPKJMB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H8-Cl-N4-O2.N-O2

Molecular Weight

  • 291.65
 
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Names and Synonyms

Synonyms

  • 8-Chloro-7-hydroxycaffeine nitrite
  • Xanthine, 8-chloro-1,3-dimethyl-7-hydroxymethyl-, nitrite (ester)

Systematic Name

  • Theophylline, 8-chloro-7-hydroxymethyl-, nitrite (ester)

Registry Numbers

CAS Registry Number

  • 63906-67-2

System Generated Number

  • 0063906672

Molecular Formulas

Molecular Formula

  • C8-H8-Cl-N4-O2.N-O2

Molecular Formula Fragments

  • C8-H8-Cl-N4-O2
  • COMPONENT
  • N-O2

Structure Descriptors

InChI

1S/C8H9ClN4O3.HNO2/c1-11-5-4(6(15)12(2)8(11)16)13(3-14)7(9)10-5;2-1-3/h14H,3H2,1-2H3;(H,2,3)

InChIKey

XHRKBDQMDPKJMB-UHFFFAOYSA-N

Smiles

c1(=O)n(C)c(=O)c2c(n1C)nc(Cl)n2CO.N(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 500mg/kg (500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Journal of Pharmacology and Experimental Therapeutics. Vol. 76, Pg. 126, 1942.