Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Caffeine citrate 69-22-7 6241
Structure Other Information
Canonical SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Iso SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)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)
InChI Key RCQXSQPPHJPGOF-UHFFFAOYSA-N
Formula C14H18N4O9
Mol Weight 386.314
XlogP3 0
Charge 0

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Synonyms Information
CAS Name 2-hydroxypropane-1,2,3-tricarboxylic acid; 1,3,7-trimethylpurine-2,6-dione
IUPAC Name citric acid; 1,3,7-trimethylpurine-2,6-dione
Openeye Name 2-hydroxypropane-1,2,3-tricarboxylic acid; 1,3,7-trimethylpurine-2,6-dione
Systematic Name 2-oxidanylpropane-1,2,3-tricarboxylic acid; 1,3,7-trimethylpurine-2,6-dione
Tratitional Name 2-oxidanylpropane-1,2,3-tricarboxylic acid; 1,3,7-trimethylpurine-2,6-dione