Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:32:51 UTC |
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Update Date | 2016-11-09 01:22:51 UTC |
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Accession Number | CHEM043035 |
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Identification |
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Common Name | Benzoic acid, 3-amino-5-[[(2,3-dihydroxypropyl)amino]carbonyl]-2,4,6-triiodo- |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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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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3-Amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoate | Generator |
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Chemical Formula | C11H11I3N2O5 |
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Average Molecular Mass | 631.931 g/mol |
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Monoisotopic Mass | 631.780 g/mol |
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CAS Registry Number | 111453-32-8 |
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IUPAC Name | 3-amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid |
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Traditional Name | 3-amino-5-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid |
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SMILES | NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=O)=C1I |
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InChI Identifier | InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21) |
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InChI Key | URFBLIYCWAORDM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Halopyridines |
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Direct Parent | 2-halopyridines |
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Alternative Parents | |
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Substituents | - 2-halopyridine
- Aralkylamine
- Aryl chloride
- Aryl halide
- Heteroaromatic compound
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Primary amine
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Primary aliphatic amine
- Amine
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | splash10-03e9-1000039000-978fe47c6049724b5d29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-7000095000-20856ce5fda293520989 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-4000290000-b5b4baf50c3819af6361 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-0000098000-12491052f9d5a066a817 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06si-3100097000-0a3df91c1fb2ace88ba5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9000150000-1b2ed96d976ae1d5582e | 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 | Not Available |
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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 | 11828334 |
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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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