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| CAS No.: | 87771-40-2 |
|---|---|
| Name: | Ioversol |
| Molecular Structure: | |
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| Formula: | C18H24I3N3O9 |
| Molecular Weight: | 807.117 |
| Synonyms: | 1,3-Benzenedicarboxamide,N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-(9CI);Ioversol;MP 328;Optiray;Optiray 320; |
| EINECS: | 618-068-0 |
| Density: | 2.265 g/cm3 |
| Melting Point: | 180-182oC |
| Boiling Point: | 864.9 °C at 760 mmHg |
| Flash Point: | 476.9 °C |
| Appearance: | Odorless white powder. |
| PSA: | 199.89000 |
| LogP: | -1.23420 |
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Chemistry
The Molecular Structure of 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo- (CAS NO.87771-40-2):
Empirical Formula: C18H24I3N3O9
Molecular Weight: 807.1113
Nominal Mass: 807 Da
Average Mass: 807.1113 Da
Monoisotopic Mass: 806.864634 Da
Index of Refraction: 1.738
Molar Refractivity: 143.48 cm3
Molar Volume: 356.2 cm3
Surface Tension: 91.3 dyne/cm
Density: 2.265 g/cm3
Flash Point: 476.9 °C
Enthalpy of Vaporization: 131.69 kJ/mol
Boiling Point: 864.9 °C at 760 mmHg
Vapour Pressure: 6.43E-32 mmHg at 25°C
Water Solubility: 115 mg/L at 25°C
Vapor Pressure: 2.98E-31 mm Hg at 25°C
InChI
InChI=1/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)
Smiles
c1(N(C(CO)=O)CCO)c(c(c(I)c(c1I)C(NC[C@@H](CO)O)=O)C(NC[C@@H](CO)O)=O)I
Classification Code: Contrast media,Diagnostic aid [radiopaque medium] ,Drug / Therapeutic Agent,Reproductive Effect
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intracrebral | 240mg/kg (240mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 34, Pg. 1777, 1992. | |
| dog | LDLo | intravenous | 12gm/kg (12000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 34, Pg. 1777, 1992. | |
| mouse | LD50 | intravenous | 38372mg/kg (38372mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 20, Pg. 1127, 1992. |
| rat | LD50 | intracrebral | 1314mg/kg (1314mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 22, Pg. 769, 1994. | |
| rat | LD50 | intravenous | 21200mg/kg (21200mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1275, 1994. Link to PubMed | |
| rat | LD50 | parenteral | 833mg/kg (833mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 22, Pg. 769, 1994. |
Specification
1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)(2-hydroxyethyl)amino)-2,4,6-triiodo- (CAS NO.87771-40-2) is also called as N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxyethyl)glycolamido)-2,4,6-triiodoisophthalamide .