Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)
RN: 63906-66-1
InChIKey: AKWIIELWJKTVGQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H8-Cl-N4-O2.N-O3

Molecular Weight

  • 307.649
 
* 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

  • 8-Chloro-7-hydroxycaffeine nitrate
  • Nitric acid, ester with 8-chloro-1,3-dimethyl-7-hydroxymethylxanthine
  • Xanthine, 8-chloro-1,3-dimethyl-7-hydroxymethyl-, nitrate (ester)

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 63906-66-1

System Generated Number

  • 0063906661

Molecular Formulas

Molecular Formula

  • C8-H8-Cl-N4-O2.N-O3

Molecular Formula Fragments

  • C8-H8-Cl-N4-O2
  • COMPONENT
  • N-O3

Structure Descriptors

InChI

1S/C8H9ClN4O3.HNO3/c1-11-5-4(6(15)12(2)8(11)16)13(3-14)7(9)10-5;2-1(3)4/h14H,3H2,1-2H3;(H,2,3,4)

InChIKey

AKWIIELWJKTVGQ-UHFFFAOYSA-N

Smiles

c1(n(C)c(=O)c2n(CO)c(Cl)nc2n1C)=O.[N+](O)([O-])=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 1gm/kg (1000mg/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.