3D Mol Similar

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+

Request For Quotation

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; View all

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; View all

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.

View all

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

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

66108-95-0Total: 7 Synthesis Route

96-24-2

66108-95-0 198 Suppliers

Literatures:
WO2007/60380 A1, ; Page/Page column 5-6 ;
Yield: null

31127-80-7 86 Suppliers

66108-95-0 198 Suppliers

Literatures:
US5705692 A1, ;
Yield: null

31127-80-7 86 Suppliers

66108-95-0 198 Suppliers

92339-11-2 117 Suppliers

Literatures:
US2011/21829 A1, ; Page/Page column 5 ;
Yield: null

View all

8. Precursor and Product

precursor:

71-36-3

106-89-8

31127-80-7

556-52-5

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

Is Iohexol Injection Harmful to the Body? Mar 14 2023
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..
Can Iohexol be used during pregnancy? Feb 21 2023
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..
What is Iohexol and its properties? Aug 01 2022
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..
Can pregnant women use Iohexol? Apr 11 2022
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..

11. Recommended Suppliers

Global190SuppliersView all >>

Hebei Crovell Biotech Co. Ltd Diamond member

3YRS

Products:Cosmetic Raw Materials,solvents,etc.
Tel:86-311-66562153
Email:breeduan@crovellbio.com

Factory supply iohexol Cas 66108-95-0 from China

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kilogram
Time: 2023/09/28

Inquire

Hebei Chengcai Biotechnology Co., LTD Diamond member

1YR

Products:We are engaged in the development, marketing and sales of apis, intermediates, natural products (extracts), fine chemicals, food additives, agricultural chemicals and other products.
Tel:0086-0319-19131200228
Email:17610795226@chengcaibio.com

Supply organic reagent Iohexol

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kg
Time: 2023/09/28

Inquire

Jinlan Pharm-Drugs Technology Co., Limited Diamond member

11YRS

Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
Tel:86-571-85829052
Email:market@royalpharms.com

Iohexol

Purity:99%Packing: 200kg/bag FOB
Price: 100 USD/kilogram
Time: 2023/07/07

Inquire

Hebei Yanxi Chemical Co.,Ltd Diamond member

5YRS

Products:Division I, the main production Lead acetate phenylacetamide Cyromazine quality is very good!
Tel:86-185-31123677
Email:xing@yan-xi.com

Iohexol

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2023/06/27

Inquire

Amitychem Corporation Diamond member

3YRS

Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
Tel:86-592-8883942
Email:sale@amitychem.com

Factory Supply Iohexol

Purity:99%Packing: 200kg/bag FOB
Price: 0.1 USD/kilogram
Time: 2023/06/28

Inquire

Recently Updated : 923551-65-9 689767-09-7 825609-31-2 1094874-94-8 1017660-70-6 880445-46-5 774187-95-0 724455-99-6 880442-99-9 880441-32-7