|
gptkbp:instanceOf
|
gptkb:chemical_compound
alkaloid
|
|
gptkbp:boilingPoint
|
178 °C (sublimes)
|
|
gptkbp:CASNumber
|
58-08-2
|
|
gptkbp:category
|
purines
stimulants
xanthines
|
|
gptkbp:chemicalFormula
|
C8H10N4O2
|
|
gptkbp:commonName
|
caffeine
|
|
gptkbp:discoveredBy
|
gptkb:Friedlieb_Ferdinand_Runge
|
|
gptkbp:discoveredIn
|
1819
|
|
gptkbp:effect
|
stimulant
diuretic
|
|
gptkbp:foundIn
|
gptkb:café
cocoa
cola
energy drinks
|
|
gptkbp:halfLife
|
3–7 hours (in adults)
|
|
gptkbp:hasInChIKey
|
RYYVLZVUVIJVGH-UHFFFAOYSA-N
|
|
gptkbp:hasSMILES
|
Cn1cnc2c1c(=O)n(C)c(=O)n2C
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
1,3,7-trimethylxanthine
|
|
gptkbp:IUPACName
|
gptkb:1,3,7-trimethylpurine-2,6-dione
|
|
gptkbp:KEGGID
|
D00528
|
|
gptkbp:legalStatus
|
generally recognized as safe (GRAS) in the US
|
|
gptkbp:meltingPoint
|
235–238 °C
|
|
gptkbp:MeSH_ID
|
D002110
|
|
gptkbp:metabolism
|
liver
|
|
gptkbp:molecularWeight
|
194.19 g/mol
|
|
gptkbp:PubChem_CID
|
2519
27732
DB00201
CHEMBL113
|
|
gptkbp:relatedTo
|
gptkb:theophylline
theobromine
|
|
gptkbp:solubility
|
2.17 g/100 mL (25 °C)
|
|
gptkbp:UNII
|
3G6A5W338E
|
|
gptkbp:usedAs
|
gptkb:food
gptkb:drug
recreational drug
|
|
gptkbp:bfsParent
|
gptkb:CHEBI:2766
gptkb:CHEBI:41921
|
|
gptkbp:bfsLayer
|
8
|