| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:41:18 UTC |
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| Update Date | 2016-11-09 01:16:07 UTC |
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| Accession Number | CHEM020002 |
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| Identification |
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| Common Name | Biliscopin |
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| Class | Small Molecule |
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| Description | Iotroxic acid is a contrast medium molecule. |
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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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| Iotroxate | Generator | | SH 213 AB | ChEMBL, MeSH | | Iotroxic acid, calcium salt | MeSH | | Iotroxic acid, magnesium salt | MeSH | | Iotroxinate | MeSH | | 3-{11-[(3-carboxy-2,4,6-triiodophenyl)-C-hydroxycarbonimidoyl]-2-hydroxy-4,7,10-trioxa-1-azaundec-1-en-1-yl}-2,4,6-triiodobenzoate | Generator |
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| Chemical Formula | C22H18I6N2O9 |
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| Average Molecular Mass | 1215.813 g/mol |
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| Monoisotopic Mass | 1215.528 g/mol |
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| CAS Registry Number | 51022-74-3 |
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| IUPAC Name | 3-{11-[(3-carboxy-2,4,6-triiodophenyl)-C-hydroxycarbonimidoyl]-2-hydroxy-4,7,10-trioxa-1-azaundec-1-en-1-yl}-2,4,6-triiodobenzoic acid |
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| Traditional Name | biliscopin |
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| SMILES | OC(COCCOCCOCC(O)=NC1=C(I)C=C(I)C(C(O)=O)=C1I)=NC1=C(I)C=C(I)C(C(O)=O)=C1I |
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| InChI Identifier | InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36) |
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| InChI Key | JXMIBUGMYLQZGO-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
- 2-halobenzoic acid or derivatives
- 4-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 2-halobenzoic acid
- 4-halobenzoic acid
- Halobenzoic acid
- Anilide
- Benzoic acid
- N-arylamide
- 1-carboxy-2-haloaromatic compound
- Benzoyl
- Iodobenzene
- Halobenzene
- Dicarboxylic acid or derivatives
- Aryl halide
- Aryl iodide
- Vinylogous halide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organoiodide
- Organohalogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-014i-0690021000-d85d9e315e4d854488b9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-1740095100-4bb455c0f0028bf667c7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1100092000-1d3aa7fdcba119377e6d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03k9-1970051000-78d6b2bfea119fd2011b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1240094000-490915173e709080867b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-1000090000-ab44c1bad22afabf62b9 | 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 | DB08945 |
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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 | Iotroxic acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 3740 |
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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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