DIATRIZOIC ACID

The Diatrizoic acid, with the CAS registry number 117-96-4, is also known as 2,4,6-Triiodo-3,5-diacetamidobenzoic acid. It belongs to the product categories of Organics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 204-223-6. This chemical's molecular formula is C₁₁H₉I₃N₂O₄ and molecular weight is 613.91. What's more, its systematic name is 3,5-Diacetamido-2,4,6-triiodobenzoic acid. Its classification codes are: (1)Contrast Media; (2)Diagnostic aid [radiopaque medium]. This chemical is a commonly used x-ray contrast medium. As diatrizoate meglumine and as Diatrizoate sodium, it is used for gastrointestinal studies, angiography, and urography. It is used as a density gradient reagent for blood cell seperation. It can be prepared by 3,5-diamidobenzoic acid through iodization and acetylation.

Physical properties of Diatrizoic acid are: (1)ACD/LogP: 0.492; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.64; (4)ACD/LogD (pH 7.4): -2.66; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 95.5 Å²; (13)Index of Refraction: 1.803; (14)Molar Refractivity: 100.447 cm³; (15)Molar Volume: 234.347 cm³; (16)Polarizability: 39.82×10^-24cm³; (17)Surface Tension: 81.3 dyne/cm; (18)Density: 2.62 g/cm³; (19)Flash Point: 325.167 °C; (20)Enthalpy of Vaporization: 95.803 kJ/mol; (21)Boiling Point: 614.051 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C)C(=O)O)NC(=O)C
(2)Std. InChI: InChI=1S/C11H9I3N2O4/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)
(3)Std. InChIKey: YVPYQUNUQOZFHG-UHFFFAOYSA-N

The toxicity data is as follows: