Diatrizoate

C₁₁H₉I₃N₂O₄CAS 117-96-4613.92 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₉I₃N₂O₄
Molar mass: 613.92 g/mol
Exact mass: 613.7696 Da
Melting point: above 300 °C
logP: 4.41Crippen estimate
Polar surface area: 102.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3

Hazards

Danger

H317 May cause an allergic skin reaction90% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled90% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

117-96-4

SMILES

CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I

InChIKey

YVPYQUNUQOZFHG-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo-
Benzoic acid, 3,5-diacetamido-2,4,6-triiodo-
3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid
Amidotrizoic acid
Diatrizoic acid
2,4,6-Triiodo-3,5-diacetamidobenzoic acid
Odiston
Urografin acid
Urotrast
3,5-Diacetamido-2,4,6-triiodobenzoic acid
Urogranoic acid
NSC 262168

Work with Diatrizoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Diatrizoic acid dihydrate50978-11-5Hydrate Meglumine diatrizoate131-49-7Salt Sodium diatrizoate737-31-5Salt

Similar compounds

Acetrizoic acid85-36-968 % similar Metrizoate1949-45-766 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid35453-19-146 % similar 5-Acetamido-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide31127-80-743 % similar 2-(Acetylamino)-6-chlorobenzoic acid19407-42-243 % similar Acedoben556-08-142 % similar N-Acetylanthranilic acid89-52-140 % similar 3-Acetamidobenzoic acid587-48-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Iothalamic acid2276-90-6

Elsewhere

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