| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:36:42 UTC |
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| Update Date | 2016-11-09 01:15:25 UTC |
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| Accession Number | CHEM016546 |
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| Identification |
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| Common Name | Acetrizoic acid |
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| Class | Small Molecule |
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| Description | Acetrizoic acid presents the molecular formula of 3-acetamidol-2,4,6-triiodobenzoic acid and it is the first monomeric ionic compound used as an X-ray contrast agent. It was first synthesized by Wallingford in 1953 and it was filled in the FDA by the Johnson & Johnson subsidiary, Cilag Chemie AG, on February 8th, 1978. Acetrizoic acid presents, in the FDA records, a category of drug substance with an inactive status. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Acetrizoate | Generator | | Jodopax | MeSH | | Salpix | MeSH | | Visotrast 300 | MeSH | | Visotrast 400 | MeSH | | Acetrizoate sodium | MeSH | | 300, Visotrast | MeSH | | Sodium, acetrizoate | MeSH | | Triiotrast | MeSH | | Acid, acetrizoic | MeSH | | 400, Visotrast | MeSH |
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| Chemical Formula | C9H6I3NO3 |
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| Average Molecular Mass | 556.864 g/mol |
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| Monoisotopic Mass | 556.748 g/mol |
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| CAS Registry Number | 85-36-9 |
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| IUPAC Name | 3-acetamido-2,4,6-triiodobenzoic acid |
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| Traditional Name | acetrizoic acid |
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| SMILES | CC(=O)NC1=C(I)C(C(O)=O)=C(I)C=C1I |
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| InChI Identifier | InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) |
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| InChI Key | GNOGSFBXBWBTIG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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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 | Acylaminobenzoic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Acylaminobenzoic acid or derivatives
- O-haloacetanilide
- P-haloacetanilide
- Haloacetanilide
- Acetanilide
- 2-halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 2-halobenzoic acid
- 4-halobenzoic acid
- Halobenzoic acid
- Benzoic acid
- N-acetylarylamine
- Anilide
- N-arylamide
- Benzoyl
- 1-carboxy-2-haloaromatic compound
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Acetamide
- Vinylogous halide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organoiodide
- Organohalogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000090000-d5ae082c85ac8d29606b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-0000090000-aec3afc9d78d15741ac5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-2002980000-1f2cae525eeff5110a09 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fr-0000190000-2af3065ce3286196a358 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-0000090000-3e6a40c0a2903ae26c78 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000290000-2ffa643d87bee5b010fd | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB09347 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Acetrizoic acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6806 |
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| Kegg Compound ID | C14164 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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