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Basic information

  • Name:

  • Iohexol

  • CAS No.:

  • 66108-95-0

  • Formula:
  • C19H26I3N3O9
  • Synonyms:
  • Omnipaque R;1,3-Benzenedicarboxamide,5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-(9CI);5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide.;Accudenz;Exypaque;Histodenz;Nycodenz;Omnipaque;Omnipaque 140;Omnipaque 240;Omnipaque 300;Omnipaque 350;

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Chemistry

Molecular Structure of Iohexol (CAS NO.66108-95-0):

IUPAC Name: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide 
Empirical Formula: C19H26I3N3O9
Molecular Weight: 821.14
H bond acceptors: 12
H bond donors: 8
Freely Rotating Bonds: 18
Polar Surface Area: 116.31Å2
Index of Refraction: 1.724
Molar Refractivity: 148.07 cm3
Molar Volume: 373.1 cm3
Surface Tension: 86.6 dyne/cm
Density: 2.2 g/cm3
Flash Point: 493 °C
Enthalpy of Vaporization: 135.76 kJ/mol
Boiling Point: 891.5 °C at 760 mmHg
Vapour Pressure: 3.95E-34 mmHg at 25°C
Melting point: 254-256°C
Appearance: white powder
Solubility in water Freely soluble
EINECS: 266-164-2
Product Categories: Miscellaneous; Aromatics; Labeling and Diagnostics Reagents; API's
InChI
InChI=1/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
Smiles
c1(N(C[C@@H](CO)O)C(C)=O)c(c(c(I)c(c1I)C(NC[C@@H](CO)O)=O)C(NC[C@@H](CO)O)=O)I

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous > 20gm/kg (20000mg/kg)   Drugs in Japan Vol. -, Pg. 105, 1990.
mouse LD50 intraperitoneal 4300mg/kg (4300mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987.
mouse LD50 intravenous 50gm/kg (50000mg/kg)   Acta Radiologica, Supplementum. Vol. 362, Pg. 73, 1980.
mouse LD50 oral > 20gm/kg (20000mg/kg)   Drugs in Japan Vol. -, Pg. 105, 1990.
rat LD50 intraperitoneal > 2200mg/kg (2200mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 1030, 1987.
rat LD50 intravenous 25235mg/kg (25235mg/kg)   Acta Radiologica, Supplementum. Vol. 370, Pg. 41, 1987.
rat LD50 oral > 20gm/kg (20000mg/kg)   Drugs in Japan Vol. -, Pg. 105, 1990.
women TDLo intravenous 1400mg/kg (1400mg/kg) KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" Annals of Internal Medicine. Vol. 107, Pg. 116, 1987.

Safety Profile

Safety Statements 22-24/25
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany 1
RTECS CZ2205000

Specification

 Iohexol , with CAS number of 66108-95-0, can be called 1,3-Benzenedicarboxamide,5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-(9CI) ; 5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide . It is a white Solid, used as imaging agent.

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