Diatrizoic acid dihydrateProduct ingredient for Diatrizoate
- Name
- Diatrizoic acid dihydrate
- Drug Entry
- Diatrizoate
A commonly used x-ray contrast medium. As diatrizoate meglumine and as Diatrizoate sodium, it is used for gastrointestinal studies, angiography, and urography.
- Accession Number
- DBSALT003160
- Structure
Structure for Diatrizoic acid dihydrate (DBSALT003160)
- Synonyms
- Amidotrizoate / Amidotrizoic acid / Amidotrizoic acid dihydrate
- UNII
- 408463F217
- CAS Number
- 50978-11-5
- Weight
- Average: 649.946
Monoisotopic: 649.79077 - Chemical Formula
- C11H13I3N2O6
- InChI Key
- JHQKUXXJPHSPOL-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2
- IUPAC Name
- 3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrate
- SMILES
- O.O.CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
- External Links
- ChemSpider
- 26331716
- ChEBI
- 59733
- ChEMBL
- CHEMBL3188504
- Predicted Properties
Property Value Source logP 2.89 Chemaxon pKa (Strongest Acidic) 2.17 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.5 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 103.13 m3·mol-1 Chemaxon Polarizability 38.56 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon