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Home> Encyclopedia >Pharmaceutical>Pharmaceutical Intermediates>Organic Intermediate
Iohexol structure
Iohexol structure

Iohexol

Iupac Name:5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CAS No.: 66108-95-0
Molecular Weight:821.142
Modify Date.: 2022-11-27 20:25
Introduction: Iohexol is a low-osmolar, nonionicmonomer with 46% iodine content. Iohexol is one ofthe few iodinated contrast agents indicated for intrathecaluse (myelography). Only selected concentrations of theproduct have this indication. Besides myelography, iohexolfinds widespread use in excretory urography, angiography,and CT procedures. Specific concentrations may have additionalindications in adults and/or children for arthrography,hysterosalpingography, endoscopic retrograde pancreatography,cholangiopancreatography, herniography, voidingcystourethrography, oral pass-thru examination of the GItract or CT of the abdomen. IohexolSupplier View more+
1. Names and Identifiers
1.1 Name
Iohexol
1.2 Synonyms

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- 1,3-Benzenedicarboxamide, 5-[acetyl[(2R)-2,3-dihydroxypropyl]amino]-N1-[(2R)-2,3-dihydroxypropyl]-N3-[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodo- 266-164-2 5-(N-2,3-Dihydroxypropylacetamido)-2,4,6-triiodo-N,N′-bis(2,3-dihydroxypropyl)isophthalamide. 5-(N-2,3-DIHYDROXYPROPYLACETAMIDO)-2,4,6-TRIIODO-N,N'-BIS(2,3-DIHYDROXYPROPYL)ISOPHTHALAMIDE 5-(N-2-3-DIHYDROXYPROPYL-ACETMIDO)-2,4,6-TRIIODO-N,N'-BIS-(2,3-DIHYDROXYPROPYL)-ISOPHTHALAMIDE 5-[Acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide (mixture of isomers) 5-[Acetyl(2,3-dihydroxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide 5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-N,N'-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide 5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-N,N'-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide 5-{Acetyl[(2R)-2,3-dihydroxypropyl]amino}-N-[(2R)-2,3-dihydroxypropyl]-N'-[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodoisophthalamide 6-triiodo-ydroxypropyl)-4 Accudenz Accupaque 300 CAS-66108-95-0 Exypaque Histodenz Iopaque 240 Iopaque 300 Ioverin 350 N,N'-BIS(2,3-DIHYDROXYPROPYL)-5-[N-(2,3-DIHYDROXYPROPYL)ACETAMIDO]-2,4,6-TRIIODOISOPHTHALAMIDE N,N'-Bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodoisophthalamide (mixture of isomers) N,N'-bis[(2R)-2,3-dihydroxypropyl]-5-[[(2R)-2,3-dihydroxypropyl]-ethanoyl-amino]-2,4,6-triiodo-benzene-1,3-dicarboxamide NYCODENZ Omnipaque Omnipaque 140 Omnipaque 240 Omnipaque 300 Omnipaque 350 Omnipaque R UNII-4419T9MX03

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1.3 CAS No.
66108-95-0
1.4 CID
3730
1.5 EINECS(EC#)
266-164-2
1.6 Molecular Formula
C19H26I3N3O9 (isomer)
1.7 Inchi
InChI=1S/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)
1.8 InChIkey
NTHXOOBQLCIOLC-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
1.10 Isomers Smiles
CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
2. Properties
2.1 Density
2.2
2.1 Melting point
254-2560C
2.1 Boiling point
891.5 °C at 760 mmHg
2.1 Refractive index
1.724 
2.1 Flash Point
493 °C
2.1 Precise Quality
820.88000
2.1 PSA
199.89000
2.1 logP
-0.84570
2.1 Λmax
245(H2O)nm
2.2 Appearance
white powder
2.3 Chemical Properties
White Solid
2.4 Physical
Solid
2.5 pKa
11.35±0.46(Predicted)
2.6 Water Solubility
Freely soluble
2.7 Stability
Stable at normal temperatures and pressures.
2.8 StorageTemp
?20°C
3. Use and Manufacturing
3.1 Definition
ChEBI: 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 group at the 5-position.
3.2 General Description
Iohexol is a low-osmolar, nonionicmonomer with 46% iodine content. Iohexol is one ofthe few iodinated contrast agents indicated for intrathecaluse (myelography). Only selected concentrations of theproduct have this indication. Besides myelography, iohexolfinds widespread use in excretory urography, angiography,and CT procedures. Specific concentrations may have additionalindications in adults and/or children for arthrography,hysterosalpingography, endoscopic retrograde pancreatography,cholangiopancreatography, herniography, voidingcystourethrography, oral pass-thru examination of the GItract or CT of the abdomen. IohexolSupplier
3.3 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 2 of 3 companies. For more detailed information, please visit ECHA C&L website

Of the 1 notification(s) provided by 1 of 3 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
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3.4 Usage
It is the raw material for the production of water-soluble, non-ionic X-CT contrast agent in pharmaceutical factory. The trade name of this contrast agent is Omnipaque. This contrast agent is usually injected into the vein before CT angiography to be used for angiography, urinary system, spinal cord and joint, lymphatic system angiography, with advantages of low contrast density, low toxicity and good tolerance type. Iohexol is also currently one of the best contrast agents. The developed countries have completely used it to replace ionography agent. It is also a diagnostic drug.It can be used as non-ionic X-CT contrast agent.
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
DS
4.1 WGK Germany
1
4.1 RTECS
CZ2205000
4.1 Safety

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

4.2 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.

4.3 Toxicity

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.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight: 821.142g/mol
  • Molecular Formula: C19H26I3N3O9
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 820.8803
  • Monoisotopic Mass: 820.8803
  • Complexity: 653
  • Rotatable Bond Count: 12
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 200
  • Heavy Atom Count: 34
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7PAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwCAAADBzjmAYCwIPAAgCIAgVQUACCAAAlAAAAiIEIRMgLMDLAlJGEYQhilgDZyQcci0COAAACQAAAAAAAAASAAAAAAAAAAAAAAA==
10. Question & Answer
  • Iohexol injection is a commonly used contrast agent in radiology, primarily for imaging and enhancing CT scans. It has the effect of enhancing visibility. But does it have any harm to the body? 01. Al..
  • Considering the special nature of pregnancy, it is important to be cautious when using various medications. Most drugs are not recommended for use during pregnancy to avoid any potential impact on fet..
  • Iohexol is a substance used in the pharmaceutical industry, clinically known as Iohexol Injection, which is a contrast agent for X-ray imaging used in various diagnostic procedures. Before understandi..
  • Pregnancy is a special period, and regardless of the stage, medication and daily diet need to be carefully considered to avoid affecting the normal growth and development of the baby. Therefore, it is..
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