CAFFEINE, CITRATED

Search structure
Status: Approved (1999)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: U26EO4675Q

Structure
InChI Key RCQXSQPPHJPGOF-UHFFFAOYSA-N
Smile Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N4O9
Molecular Weight 386.32
AlogP -1.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 61.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 14.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1200569
EPA CompTox DTXSID5046938
FDA SRS U26EO4675Q
PubChem 6241
SureChEMBL SCHEMBL452067
CONTENTS