Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Theobromine, 1-(2'-methylallyl)-
RN: 63906-62-7
InChIKey: DMWQAGFXWKNDBE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H14-N4-O2

Molecular Weight

  • 234.2576
 
* 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

  • 1-Methallyl theobromine
  • NSC 74796

Systematic Name

  • Theobromine, 1-(2'-methylallyl)-

Registry Numbers

CAS Registry Number

  • 63906-62-7

System Generated Number

  • 0063906627

Structure Descriptors

InChI

1S/C11H14N4O2/c1-7(2)5-15-10(16)8-9(12-6-13(8)3)14(4)11(15)17/h6H,1,5H2,2-4H3

InChIKey

DMWQAGFXWKNDBE-UHFFFAOYSA-N

Smiles

CN1C(=O)N(CC(=C)C)C(=O)c2c1ncn2C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 254mg/kg (254mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.