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Substance Name: Theobromine, sodium salt
RN: 1010-59-9
InChIKey: OZHPKSFNBCNLER-UHFFFAOYSA-M

Note

  • The principle alkaloid in Theobroma cacao (the cacao bean) and other plants. A xanthine alkaloid that is used as a bronchodilator and as a vasodilator. It has a weaker diuretic activity than THEOPHYLLINE and is also a less powerful stimulant of smooth muscle. It has practically no stimulant effect on the central nervous system. It was formerly used as a diuretic and in the treatment of angina pectoris and hypertension. (From Martindale, The Extra Pharmacopoeia, 30th ed, pp1318-9)

Molecular Formula

  • C7-H8-N4-O2.Na

Molecular Weight

  • 202.1483
 

Classification Code

  • Drug / Therapeutic Agent
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Names and Synonyms

Synonyms

  • EINECS 213-775-7
  • Sodium theobromine
  • Theobrominate de sodium
  • Theobrominate de sodium [French]
  • Theobromine sodium

Systematic Names

  • 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, sodium salt
  • Theobromine, sodium salt

Registry Numbers

CAS Registry Number

  • 1010-59-9

System Generated Number

  • 0001010599

Molecular Formulas

Molecular Formula

  • C7-H8-N4-O2.Na

Molecular Formula Fragments

  • C7-H8-N4-O2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C7H8N4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);/q;+1/p-1

InChIKey

OZHPKSFNBCNLER-UHFFFAOYSA-M

Smiles

Cn1cnc2c1c(=O)[n-]c(=O)n2C.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 600mg/kg (600mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: EXCITEMENT
Therapie. Vol. 6, Pg. 211, 1951.