| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:39:35 UTC |
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| Update Date | 2016-10-28 10:04:41 UTC |
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| Accession Number | CHEM008151 |
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| Identification |
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| Common Name | Phthalimide |
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| Class | Small Molecule |
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| Description | A dicarboximide that is 2,3-dihydro-1H-isoindole substituted by oxo groups at positions 1 and 3. |
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| Contaminant Sources | - HPV EPA Chemicals
- My Exposome Chemicals
- OECD HPV Chemicals
- STOFF IDENT Compounds
- Suspected Compounds
- Suspected Compounds – Schymanski Project
- 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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| 1,3-Isoindolinedione | ChEBI | | 1H-Isoindole-1,3(2H)-dione | ChEBI | | 2-Diazoindan-1,3-dione | ChEBI | | O-Phthalic imide | ChEBI | | Potassium phthalimide | MeSH | | Phthalimide calcium (2:1) salt | MeSH | | Phthalimide potassium salt | MeSH | | Phthalimide | MeSH |
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| Chemical Formula | C8H5NO2 |
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| Average Molecular Mass | 147.133 g/mol |
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| Monoisotopic Mass | 147.032 g/mol |
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| CAS Registry Number | 85-41-6 |
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| IUPAC Name | 3-hydroxy-1H-isoindol-1-one |
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| Traditional Name | phthalimide |
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| SMILES | OC1=NC(=O)C2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11) |
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| InChI Key | XKJCHHZQLQNZHY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. |
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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 | Phthalimides |
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| Alternative Parents | |
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| Substituents | - Phthalimide
- Isoindole
- 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 | |
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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 | splash10-0002-2900000000-87ae2d9bb5a7af9927f7 | 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 | | LC-MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-001i-0900000000-441496a21fe7006c2b36 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0002-0900000000-4ce0101e8df3884967de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-2bad38f61a6230a21687 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-27417e3fbf264981c393 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6t-6900000000-f4c7d426c06195f49d1a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-57e71b2c2b03fb207747 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-942c963788c348ada15a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-ee566042866f9725b6de | 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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| | Status | Value | Unit | Sample Location | Reference |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0256502 |
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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 | Phthalimide |
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| Chemspider ID | 6550 |
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| ChEBI ID | 38817 |
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| PubChem Compound ID | Not Available |
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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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