Molecular Identity
Diatrizoate
3,5-diacetamido-2,4,6-triiodobenzoic acid
PubChem CID: 2140
Amidotrizoic acid is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a xenobiotic, a radioopaque medium and an environmental contaminant. It is a member of acetamides, a member of benzoic acids and an organoiodine compound. It is a conjugate acid of an amidotrizoic acid anion.
2D Structure
Properties
C11H9I3N2O4
Molecular Formula
613.91
Molecular Weight
g/mol
613.7696
Exact Mass
Da
1.8
XLogP
Drug-like (Lipinski: < 5)
95.5
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
4
H-Bond Acceptors
390
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)IIsomeric SMILES
SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)ISynonyms(20)
Diatrizoic acid117-96-4amidotrizoic acidDIATRIZOATEUrogranoic acidAmidotrizoateUrografin acidUrotrastDiatDiatriazoateDiatrizoesaureAcidum amidotrizoicum3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acidAcide amidotrizoiqueUrothrast
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Diatrizoate
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