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Substance Name: Theobromine, 8-chloro-1-(2-hydroxyethyl)-, nitrate (salt)
RN: 63906-59-2
InChIKey: DQTGDWXWOOUMFT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H10-Cl-N4-O2.N-O3

Molecular Weight

  • 321.6758
 
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Names and Synonyms

Synonyms

  • 1-(2-Hydroxyethyl)-3,7-dimethyl-8-chloroxanthine nitrate
  • Xanthine, 8-chloro-3,7-dimethyl-1-(2-hydroxyethyl)-, nitrate (salt)

Systematic Name

  • Theobromine, 8-chloro-1-(2-hydroxyethyl)-, nitrate (salt)

Registry Numbers

CAS Registry Number

  • 63906-59-2

System Generated Number

  • 0063906592

Molecular Formulas

Molecular Formula

  • C9-H10-Cl-N4-O2.N-O3

Molecular Formula Fragments

  • C9-H10-Cl-N4-O2
  • COMPONENT
  • N-O3

Structure Descriptors

InChI

1S/C9H11ClN4O3.HNO3/c1-12-5-6(11-8(12)10)13(2)9(17)14(3-4-15)7(5)16;2-1(3)4/h15H,3-4H2,1-2H3;(H,2,3,4)

InChIKey

DQTGDWXWOOUMFT-UHFFFAOYSA-N

Smiles

Cn1c2c(nc1Cl)n(c(=O)n(c2=O)CCO)C.[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.