Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 04:01:59 UTC |
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Update Date | 2016-11-09 01:15:33 UTC |
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Accession Number | CHEM017219 |
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Identification |
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Common Name | 1,2,3,6-Tetrahydrophthalimide |
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Class | Small Molecule |
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Description | Potential food contaminant arising from the metabolism of Captan CXH76-I. |
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Contaminant Sources | - FooDB 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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3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione | Generator | 3Α,4,7,7α-tetrahydro-1H-isoindole-1,3(2H)-dione | Generator | cis-4-Cycloxexene-1,2-dicarboximide | HMDB | 1,2,3,6-Tetrahydrophthalimide | HMDB | 1,2,5,6-Tetrahydrophthalimide | HMDB | 3-alpha,4,7,7-alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione | HMDB | 3a,4,7,7a-Tetrahydro-cis-1H-isoindole-1,3(2H)-dione | HMDB | 3a,4,7,7a-Tetrahydro-isoindole-1,3-dione | HMDB | 4-Cyclohexene-1,2-dicarboximide | HMDB | cis-4-Cyclohexene-1,2-dicarboximide | HMDB | delta(4)-Tetrahydrophthalimide | HMDB | Laquo deltaraquo 4-tetrahydrophthalimide | HMDB | Tetrahydrophthalic acid imide | HMDB | Tetrahydrophthalimide | HMDB |
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Chemical Formula | C8H9NO2 |
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Average Molecular Mass | 151.163 g/mol |
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Monoisotopic Mass | 151.063 g/mol |
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CAS Registry Number | 85-40-5 |
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IUPAC Name | 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione |
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Traditional Name | 3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione |
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SMILES | O=C1NC(=O)C2CC=CCC12 |
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InChI Identifier | InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11) |
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InChI Key | CIFFBTOJCKSRJY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoindoles and derivatives |
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Sub Class | Isoindolines |
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Direct Parent | Isoindolones |
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Alternative Parents | |
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Substituents | - Isoindolone
- Isoindole
- 2-pyrrolidone
- Pyrrolidone
- Carboxylic acid imide
- Dicarboximide
- Pyrrolidine
- Carboxylic acid imide, n-unsubstituted
- Lactam
- Carboxylic acid derivative
- Azacycle
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | splash10-0kcr-9700000000-2366df83bc510a9f2170 | 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 (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-fa22ebb6434566df4688 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-2900000000-490f1bff983d8ad669df | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9100000000-713b1d0c328d8016a16e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c0721d352ed2df3fa400 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-182e1958dc703e0068e5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-73da5252a3426dcb602a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-00ad05f28905520632a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-3900000000-20beb8540bc745ffd8cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-0fbdc6d0b5d99c6c8081 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c294e68376c4342ea785 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6x-7900000000-ba594b660935271ee0ea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-56a4f315351136f38373 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0033903 |
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FooDB ID | FDB012099 |
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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 | 6549 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 6808 |
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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 | |
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