| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:41:06 UTC |
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| Update Date | 2016-11-09 01:22:52 UTC |
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| Accession Number | CHEM043191 |
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| Identification |
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| Common Name | 2,4,6-triiodo-5-[[[2-(1-methylethyl)-1,3-dioxan-5-yl]carbonyl]amino]-1,3-Benzenedicarbonyl dichloride |
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| Class | Small Molecule |
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| Description | |
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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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| N-[3,5-Bis(carbonochloridoyl)-2,4,6-triiodophenyl]-2-(propan-2-yl)-1,3-dioxane-5-carboximidate | Generator |
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| Chemical Formula | C16H14Cl2I3NO5 |
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| Average Molecular Mass | 751.900 g/mol |
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| Monoisotopic Mass | 750.738 g/mol |
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| CAS Registry Number | 128286-13-5 |
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| IUPAC Name | N-[3,5-bis(carboxy)-2,4,6-triiodophenyl]-2-(propan-2-yl)-1,3-dioxane-5-carboximidic acid |
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| Traditional Name | N-[3,5-bis(carboxy)-2,4,6-triiodophenyl]-2-isopropyl-1,3-dioxane-5-carboximidic acid |
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| SMILES | CC(C)C1OCC(CO1)C(O)=NC1=C(I)C(C(Cl)=O)=C(I)C(C(Cl)=O)=C1I |
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| InChI Identifier | InChI=1S/C16H14Cl2I3NO5/c1-5(2)16-26-3-6(4-27-16)15(25)22-12-10(20)7(13(17)23)9(19)8(11(12)21)14(18)24/h5-6,16H,3-4H2,1-2H3,(H,22,25) |
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| InChI Key | XMXRYULKKLMYGH-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
- Anilide
- Benzoyl
- N-arylamide
- Iodobenzene
- Halobenzene
- Meta-dioxane
- Aryl iodide
- Aryl halide
- Vinylogous halide
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Acyl halide
- Acetal
- Acyl chloride
- Oxacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organoiodide
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 | splash10-0udi-4100004900-7850ceeb955dbf9b3486 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fu-6100009000-109427aefbd8df6b61b8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000001000-0a724c3cce138cd8fc9f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000005900-6c6335e94708acbfafbb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000002000-3c044fbc3be0d0357f3e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-7000093000-225dbef44d7cb1326814 | 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 | 19825447 |
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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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