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117-96-4

117-96-4 structural image
Product Name: DIATRIZOIC ACID
Formula: C11H9I3N2O4
Synonyms: Amidotrizoic Acid;Diatrizoic acid;NSC 262168
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point >250
Solubility 1.07e-01 g/L
LogP 3.3
Collision Cross Section 176.3 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

COMPUTED DESCRIPTORS

Molecular Weight 613.91 g/mol
XLogP3 1.8
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 3
Exact Mass 613.7696 g/mol
Monoisotopic Mass 613.7696 g/mol
Topological Polar Surface Area 95.5 Ų
Heavy Atom Count 20
Formal Charge 0
Complexity 391
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

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 radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.

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