| Record Information |
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| Version | 3.6 |
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| Creation Date | 2012-09-06 15:16:52 UTC |
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| Update Date | 2016-02-11 01:32:57 UTC |
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| HMDB ID | HMDB15449 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Iohexol |
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| Description | Iohexol is only found in individuals that have used or taken this drug. It is an effective non-ionic, water-soluble contrast agent which is used in myelography, arthrography, nephroangiography, arteriography, and other radiographic procedures. Its low systemic toxicity is the combined result of low chemotoxicity and low osmolality. [PubChem]Organic iodine compounds block x-rays as they pass through the body, thereby allowing body structures containing iodine to be delineated in contrast to those structures that do not contain iodine. The degree of opacity produced by these compounds is directly proportional to the total amount (concentration and volume) of the iodinated contrast agent in the path of the x-rays. After intrathecal administration into the subarachnoid space, diffusion of iohexol in the CSF allows the visualization of the subarachnoid spaces of the head and spinal canal. After intravascular administration, iohexol makes opaque those vessels in its path of flow, allowing visualization of the internal structures until significant hemodilution occurs. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Iohexolum | ChEBI | | N,N'-bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide | ChEBI |
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| Chemical Formula | C19H26I3N3O9 |
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| Average Molecular Weight | 821.1379 |
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| Monoisotopic Molecular Weight | 820.880309705 |
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| IUPAC Name | N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide |
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| Traditional Name | iohexol |
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| CAS Registry Number | 66108-95-0 |
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| SMILES | CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I |
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| InChI Identifier | 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) |
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| InChI Key | InChIKey=NTHXOOBQLCIOLC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Aminobenzoic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Acetanilide
- Aminobenzoic acid or derivatives
- Benzamide
- Aminobenzamide
- Benzoyl
- Iodobenzene
- Halobenzene
- Aryl iodide
- Aryl halide
- Acetamide
- Vinylogous halide
- Tertiary carboxylic acid amide
- Tertiary amine
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- 1,2-diol
- Carboxylic acid derivative
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organoiodide
- Organohalogen compound
- Carbonyl group
- Amine
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | - Contrast Agents
- Contrast Media
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| Application | |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | 174 - 180 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 7.96e-01 g/L | Not Available | | LogP | -3.05 | HANSCH,C & LEO,AJ (1985) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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