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Iotroxate meglumine
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Name

Iotroxate meglumine

 EINECS N/A
CAS No. 72704-51-9 Density N/A
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C22H18I6N2O9•C7H17NO5 Boiling Point N/A
Molecular Weight 1411.07 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Mildly toxic by several routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of I− and NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 72704-51-9 ((2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol) Hazard Symbols N/A
Synonyms

3-[[2-[2-[2-[(3-carboxy-2,4,6-triiodo-phenyl)carbamoylmethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid;2-[2-[carboxylatomethyl-[2-(carboxylatomethyl-(carboxymethyl)amino)ethyl]amino]ethyl-(carboxymethyl)amino]acetate;gadolinium(+3) cation;iotroxic acid meglumine salt

 

Iotroxate meglumine Chemical Properties

Empirical Formula of Iotroxate meglumine (CAS NO.72704-51-9): C29H35I6N3O14
Molecular Weight: 1411.0267 g/mol
Flash Point: 521.6 °C
Enthalpy of Vaporization: 143.1 kJ/mol
Boiling Point: 938.8 °C at 760 mmHg
Structure of Iotroxate meglumine (CAS NO.72704-51-9):
                      
IUPAC Name: 2-[[2-[2-[2-[2-(2-Carboxy-3,5,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,4,6-triiodobenzoic acid ; (2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentol
Canonical SMILES: CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)I)NC(=O)COCCOCCOCC(=O)NC2=C(C(=CC(=C2I)I)I)C(=O)O)C(=O)O)I
Isomeric SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=C(C(=C(C(=C1I)I)NC(=O)COCCOCCOCC(=O)NC2=C(C(=CC(=C2I)I)I)C(=O)O)C(=O)O)I
InChI: InChI=1S/C22H18I6N2O9.C7H17NO5/c23-9-5-11(25)17(27)19(15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-16(22(35)36)10(24)6-12(26)18(20)28;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKey: DELCIEAGWBSQGH-WZTVWXICSA-N

Iotroxate meglumine Toxicity Data With Reference

1.    

scu-rat LD50:78,944 mg/kg

     NIIRDN    Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1.
2.    

ivn-rat LD50:46,588 mg/kg

     NIIRDN    Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1.
3.    

ipr-mus LD50:58,374 mg/kg

     NIIRDN    Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1.
4.    

scu-mus LD50:68,381 mg/kg

     NIIRDN    Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1.
5.    

ivn-mus LD50:31,355 mg/kg

     NIIRDN    Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1.
6.    

ivn-rbt LD50:45,698 mg/kg

     NIIRDN    Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1.

Iotroxate meglumine Safety Profile

Mildly toxic by several routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition Iotroxate meglumine (CAS NO.72704-51-9) emits toxic fumes of I− and NOx.

Iotroxate meglumine Specification

 Iotroxate meglumine , its cas register number is 72704-51-9. It also can be called Iotroxate methylglucmine salt ; Meglumine iotroxate ; and D-Glucitol, 1-deoxy-1-(methylamino)-, 3,3'-(oxybis(2,1-ethanediyloxy(1-oxo-2,1-ethanediyl)imino))bis(2,4,6-triiodobenzoate) (1:1) (salt) .

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