Ioxitalamic Acid

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CAS Number

28179-44-4

Synonyms

3-acetamido-5- ((2-hydroxyethyl) carbamoyl) -2,4,6-triiodobenzoicacid; 3- (Acetylamino) -5-[[ (2-hydroxyethyl) amino]carbonyl]-2,4,6-triiodobenzoic Acid; 3-Acetamido-2,4,6-triiodo- (N-?-hydroxyethyl) isophthalic Acid Monoamide; AG 58107; Ioxitalamate

Molecular Formula

C12H11I3N2O5

Molecular Weight

643.95

API Name

Ioxitalamic Acid

Chemical Information

Ioxitalamic Acid

Iooxitalamic acid is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. 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, a dicarboxylic acid monoamide and an organoiodine compound.

CAS Number	28179-44-4
PubChem CID	34536
IUPAC Name	3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
Molecular Formula	C12H11I3N2O5
Molecular Weight	643.94
XLogP	1.2
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	450

SMILES

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

InChI

InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

InChIKey

OLAOYPRJVHUHCF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 28179-44-4

CID: 34536

Formula: C12H11I3N2O5

MW: 643.94

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	643.94
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	643.7802
Monoisotopic Mass	643.7802
Topological Polar Surface Area	116 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	450
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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MBS5756220	Ioxitalamic Acid
TRC-I738102-1MG	Ioxitalamic Acid-d4
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
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Ioxitalamic Acid

Chemical Information

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