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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.
Breast Milk Caffeine Formula. Researchers found that women who consume 100 mg of caffeine usually transfer about 2-4 micrograms of caffeine per 1 ml of breast milk with peak concentration being 1-2 hours after consuming the caffeine. 1  We took the average amount which is 3 micrograms/ml.2  3 micrograms = .003 milligrams.esearchers found that women who consume 100 mg of caffeine usually transfer about 2-4 micrograms of caffeine per 1 ml of breast milk with peak concentration being 1-2 hours after consuming the caffeine. 1  We took the average amount which is 3 micrograms/ml. 2  3 micrograms = .003 milligrams.