Diatrizoic acid 5g

CAT: 0628-A16500-5000Size: 5000 mgDry Ice: NoHazardous: No

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CAT#:0628-A16500-5000Size:5000 mg

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CAS Number

117-96-4

Chemical Information

Diatrizoate

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.

CAS Number	117-96-4
PubChem CID	2140
IUPAC Name	3,5-diacetamido-2,4,6-triiodobenzoic acid
Molecular Formula	C11H9I3N2O4
Molecular Weight	613.91
XLogP	1.8
Topological Polar Surface Area	95.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	390

SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I

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)

InChIKey

YVPYQUNUQOZFHG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 117-96-4

CID: 2140

Formula: C11H9I3N2O4

MW: 613.91

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	613.91
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	613.7696
Monoisotopic Mass	613.7696
Topological Polar Surface Area	95.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	390
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

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C6964-500	Diatrizoic acid
GP5034-100g	Diatrizoic acid dihydrate
HY-B0926S-01	Diatrizoic acid-d6
HY-B0926R-01	Diatrizoic acid (Standard)
MBS6042119-01	Diatrizoic acid (Amidotrizoic Acid)

Diatrizoic acid 5g

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