ChemSpider 2D Image | Iohexol | C19H26I3N3O9


  • Molecular FormulaC19H26I3N3O9
  • Average mass821.138 Da
  • Monoisotopic mass820.880310 Da
  • ChemSpider ID3599

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Benzenedicarboxamide, 5-(acetyl(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
1,3-benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- [ACD/Index Name]
266-164-2 [EINECS]
5-[Acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodisophthalamid [German] [ACD/IUPAC Name]
5-[Acétyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophtalamide [French] [ACD/IUPAC Name]
5-[Acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:4419T9MX03 [DBID]
2406632 [DBID]
37890_FLUKA [DBID]
4419T9MX03 [DBID]
BRN 2406632 [DBID]
D01817 [DBID]
Prestwick_802 [DBID]
Prestwick0_000512 [DBID]
Prestwick1_000512 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      None LKT Labs [I5830]
    • Target Organs:

      Others TargetMol T1554
    • Chemical Class:

      A benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N; -(2,3-dihydroxypropyl)acetamido grou p at the 5-position. ChEBI CHEBI:31709
    • Bio Activity:

      Iohexol is a contrast agent. MedChem Express
      Iohexol is a contrast agent.; Target: Others; Iohexol is a contrast agent. MedChem Express HY-B0594
      Iohexol is a contrast agent.;Target: ;Iohexol is a contrast agent. The osmolality of iohexol ranges from 322 mOsm/kg-approximately 1.1 times that of blood plasma-to 844 mOsm/kg, almost three times that of blood. Despite this difference, iohexol is still considered a low-osmolality contrast agent; the osmolality of older agents, such as diatrizoate, may be more than twice as high. From Wikipedia. MedChem Express HY-B0594
      Others MedChem Express HY-B0594
      Others TargetMol T1554

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point: 891.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.8±3.0 kJ/mol
Flash Point: 493.0±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 148.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -4.16
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 86.6±3.0 dyne/cm
Molar Volume: 373.2±3.0 cm3

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