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Substance Name: Theobromine, 1-(2-hydroxyethyl)-, nitrate, (ester)
RN: 63906-60-5
InChIKey: DORCXWYLYIYZEW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H11-N4-O2.N-O3

Molecular Weight

  • 287.2307
 
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Names and Synonyms

Synonyms

  • 1-(2-Hydroxyethyl)-3,7-dimethylxanthine nitrate
  • Xanthine, 3,7-dimethyl-1-(2-hydroxyethyl)-, nitrate (ester)

Systematic Name

  • Theobromine, 1-(2-hydroxyethyl)-, nitrate, (ester)

Registry Numbers

CAS Registry Number

  • 63906-60-5

System Generated Number

  • 0063906605

Molecular Formulas

Molecular Formula

  • C9-H11-N4-O2.N-O3

Molecular Formula Fragments

  • C9-H11-N4-O2
  • COMPONENT
  • N-O3

Structure Descriptors

InChI

1S/C9H12N4O3.HNO3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2;2-1(3)4/h5,14H,3-4H2,1-2H3;(H,2,3,4)

InChIKey

DORCXWYLYIYZEW-UHFFFAOYSA-N

Smiles

CN1C(=O)N(CCO)C(=O)c2c1ncn2C.O[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 250mg/kg (250mg/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.