Theobromine

Theobromine
Identifiers
ECHA InfoCard	100.001.359
CompTox Dashboard (EPA)	DTXSID9026132 ;
Properties
Appearance	white solid
Density	1.524 g/cm3
Melting point	351 °C (664 °F; 624 K)
Solubility in water	330 mg/L)
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Theobromine
Clinical data
Other names	xantheose; diurobromine; 3,7-dimethylxanthine; 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Dependence; liability	None
Routes of; administration	Oral
ATC code	C03BD01 (WHO) R03DA07 (WHO);
Legal status
Legal status	In general: Unscheduled.;
Pharmacokinetic data
Metabolism	Hepatic demethylation and oxidation
Elimination half-life	6–8 hours
Excretion	Renal (10% unchanged, rest as metabolites)
Identifiers
	IUPAC name 3,7-dimethyl-1H-purine-2,6-dione;
CAS Number	83-67-0 ;
PubChem CID	5429;
DrugBank	DB01412 ;
ChemSpider	5236 ;
UNII	OBD445WZ5P;
KEGG	C07480 ;
ChEBI	CHEBI:28946 ;
ChEMBL	ChEMBL1114 ;
CompTox Dashboard (EPA)	DTXSID9026132 ;
ECHA InfoCard	100.001.359
Chemical and physical data
Formula	C7H8N4O2
Molar mass	180.167 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES Cn1cnc2c1c(=O)[nH]c(=O)n2C;
	InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) ; Key:YAPQBXQYLJRXSA-UHFFFAOYSA-N ;
	(verify)

Theobromine, also known as xantheose, is the principal alkaloid of Theobroma cacao (cacao plant). Theobromine is slightly water-soluble (330 mg/L) with a bitter taste. In industry, theobromine is used as an additive and precursor to some cosmetics. It is found in chocolate, as well as in a number of other foods, including the leaves of the tea plant, and the kola nut. It is a white or colourless solid, but commercial samples can appear yellowish.

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