| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:31:11 UTC |
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| Update Date | 2016-11-09 01:15:38 UTC |
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| Accession Number | CHEM017659 |
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| Identification |
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| Common Name | cis-1,2,3,6-Tetrahydrophthalimide |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - 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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| cis-4-Cycloxexene-1,2-dicarboximide | MeSH | | Tetrahydrophthalimide | MeSH |
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| Chemical Formula | C8H9NO2 |
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| Average Molecular Mass | 151.165 g/mol |
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| Monoisotopic Mass | 151.063 g/mol |
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| CAS Registry Number | 1469-48-3 |
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| IUPAC Name | (3aS,7aR)-3-hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one |
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| Traditional Name | (3aS,7aR)-3-hydroxy-3a,4,7,7a-tetrahydroisoindol-1-one |
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| SMILES | [H][C@]12CC=CC[C@@]1([H])C(=O)N=C2O |
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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)/t5-,6+ |
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| InChI Key | CIFFBTOJCKSRJY-OLQVQODUSA-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 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 |
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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 | 92888 |
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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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