| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:30:04 UTC |
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| Update Date | 2016-11-09 01:16:04 UTC |
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| Accession Number | CHEM019791 |
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| Identification |
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| Common Name | Metrizoate sodium |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| Sodium metrizoate | Kegg | | Sodium metrizoic acid | Generator | | Sodium N-[3-carboxy-2,4,6-triiodo-5-(N-methylacetamido)phenyl]ethanecarboximidic acid | Generator | | Metrizoate sodium | KEGG | | Metrizoic acid sodium | Generator | | Sodium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid | Generator | | Isopaque | MeSH | | Sodium, metrizoate | MeSH | | Metrizoate | MeSH | | Triosil | MeSH |
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| Chemical Formula | C12H10I3N2NaO4 |
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| Average Molecular Mass | 649.925 g/mol |
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| Monoisotopic Mass | 649.767 g/mol |
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| CAS Registry Number | 7225-61-8 |
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| IUPAC Name | sodium N-[3-carboxy-2,4,6-triiodo-5-(N-methylacetamido)phenyl]ethanecarboximidate |
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| Traditional Name | sodium N-[3-carboxy-2,4,6-triiodo-5-(N-methylacetamido)phenyl]ethanecarboximidate |
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| SMILES | [Na+].CN(C(C)=O)C1=C(I)C(C(O)=O)=C(I)C(N=C(C)[O-])=C1I |
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| InChI Identifier | InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1 |
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| InChI Key | UKIYDXCFKFLIMU-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a transition metal. |
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| Kingdom | Inorganic compounds |
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| Super Class | Mixed metal/non-metal compounds |
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| Class | Transition metal oxoanionic compounds |
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| Sub Class | Transition metal sulfates |
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| Direct Parent | Transition metal sulfates |
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| Alternative Parents | |
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| Substituents | - Transition metal sulfate
- Inorganic oxide
- Inorganic salt
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| Molecular Framework | Not Available |
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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 | splash10-0il0-0000049000-79936210fecce51681c3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03yi-0000097000-c27274e490d6fb13996a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05ox-3000090000-507b0f512cb3a27e8055 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000019000-1fd07c3fa9d26cc066a7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001j-0000093000-407f076ef8942899ed82 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-3000090000-a705f83c18fca99dedb6 | 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 | DBSALT001367 |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 23651 |
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| Kegg Compound ID | Not Available |
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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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