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Caffeine is a naturally occurring chemical stimulant called trimethylxanthine. Its chemical formula is C8H10N4O2 (see Erowid: Caffeine Chemistry for an image of the molecular structure). It is a drug, and actually shares a number of traits with more notorious drugs such as amphetamines, cocaine and heroin.affeine is a naturally occurring chemical stimulant called trimethylxanthine. Its chemical formula is C8H10N4O2 (see Erowid: Caffeine Chemistry for an image of the molecular structure). It is a drug, and actually shares a number of traits with more notorious drugs such as amphetamines, cocaine and heroin.
ABOUT THE CAFFEINE MOLECULE. Caffeine is a xanthine alkaloid compound that acts as a stimulant in humans. Caffeine is sometimes called guaranine when found in guarana, mateine when found in mate, and theine when found in tea. It is found in the leaves and beans of the coffee plant, in tea, yerba mate, and guarana berries, and in small quantities in cocoa, the kola nut and the Yaupon Holly.