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Substance Name: Theobromine sodium acetate [NF]
RN: 8002-88-8
UNII: 7HEP1FYU21
InChIKey: BQWXDQUPYCHWGB-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H8-N4-O2.C2-H3-O2.2Na

Molecular Weight

  • 284.182
 
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Names and Synonyms

Name of Substance

  • Theobromine sodium acetate [NF]

Synonyms

  • Theobromine sodium acetate
  • UNII-7HEP1FYU21

Systematic Name

  • Acetic acid, sodium salt, mixt. with 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione sodium salt

Registry Numbers

CAS Registry Number

  • 8002-88-8

FDA UNII

  • 7HEP1FYU21

System Generated Number

  • 0008002888

Molecular Formulas

Molecular Formula

  • C7-H8-N4-O2.C2-H3-O2.2Na

Molecular Formula Fragments

  • C2-H3-O2
  • C7-H8-N4-O2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C7H8N4O2.C2H4O2.2Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);;/q;;2*+1/p-2

InChIKey

BQWXDQUPYCHWGB-UHFFFAOYSA-L

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 789mg/kg (789mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.
mouse LD50 oral 1356mg/kg (1356mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 116, Pg. 343, 1956.