Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 04:45:44 UTC |
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Update Date | 2016-11-09 01:15:10 UTC |
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Accession Number | CHEM015196 |
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Identification |
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Common Name | 1H-Benz[de]isoquinoline-1,3(2H)-dione |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
- 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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benzo[De]isoquinoline-13-dione | ChEMBL | 18-Naphthalimide | ChEMBL |
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Chemical Formula | C12H7NO2 |
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Average Molecular Mass | 197.190 g/mol |
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Monoisotopic Mass | 197.048 g/mol |
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CAS Registry Number | 81-83-4 |
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IUPAC Name | 4-hydroxy-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13),10-hexaen-2-one |
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Traditional Name | 4-hydroxy-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13),10-hexaen-2-one |
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SMILES | OC1=NC(=O)C2=CC=CC3=C2C1=CC=C3 |
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InChI Identifier | InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15) |
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InChI Key | XJHABGPPCLHLLV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoquinolines and derivatives |
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Sub Class | Isoquinolones and derivatives |
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Direct Parent | Isoquinolones and derivatives |
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Alternative Parents | |
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Substituents | - Isoquinolone
- Naphthalene
- Benzenoid
- Carboxylic acid imide, n-unsubstituted
- Carboxylic acid imide
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0900000000-dd7a0412aef462d098f7 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-590b2824abafe59247f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-590b2824abafe59247f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0900000000-590b2824abafe59247f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-a87b7d1e048489c449ae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-a87b7d1e048489c449ae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0900000000-a87b7d1e048489c449ae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-390843d453534b2c00eb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-5ead94afa4d19f192897 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-0900000000-57549cbfdb9f89bdfea8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-66371002e1505237fef0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-66371002e1505237fef0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-8900000000-caa979589d438b3e1801 | 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 | 66491 |
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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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