Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:02:37 UTC |
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Update Date | 2021-09-26 22:53:02 UTC |
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HMDB ID | HMDB0244921 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(2,4-Dimethylphenyl)indan-1,3-dione |
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Description | 2-(2,4-Dimethylphenyl)indan-1,3-dione, also known as DMID, belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. Based on a literature review a significant number of articles have been published on 2-(2,4-Dimethylphenyl)indan-1,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2,4-dimethylphenyl)indan-1,3-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2,4-Dimethylphenyl)indan-1,3-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC1=CC(C)=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O InChI=1S/C17H14O2/c1-10-7-8-12(11(2)9-10)15-16(18)13-5-3-4-6-14(13)17(15)19/h3-9,15H,1-2H3 |
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Synonyms | |
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Chemical Formula | C17H14O2 |
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Average Molecular Weight | 250.297 |
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Monoisotopic Molecular Weight | 250.099379691 |
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IUPAC Name | 2-(2,4-dimethylphenyl)-2,3-dihydro-1H-indene-1,3-dione |
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Traditional Name | 2-(2,4-dimethylphenyl)-2H-indene-1,3-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(C)=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O |
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InChI Identifier | InChI=1S/C17H14O2/c1-10-7-8-12(11(2)9-10)15-16(18)13-5-3-4-6-14(13)17(15)19/h3-9,15H,1-2H3 |
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InChI Key | JMYHHWKXFCFDSK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Indanones |
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Direct Parent | Indanediones |
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Alternative Parents | |
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Substituents | - Indanedione
- M-xylene
- Xylene
- Aryl alkyl ketone
- Aryl ketone
- 1,3-diketone
- 1,3-dicarbonyl compound
- Monocyclic benzene moiety
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uxr-2970000000-847fea0e405e8eb3f000 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione 10V, Positive-QTOF | splash10-0udi-0090000000-488e31a1a51713d2d094 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione 20V, Positive-QTOF | splash10-0udi-0590000000-6ce6cd2744dc8efa1e9a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione 40V, Positive-QTOF | splash10-016r-7910000000-77ada465a330b9c0e19e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione 10V, Negative-QTOF | splash10-0002-0090000000-1197a32b796d6185f642 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione 20V, Negative-QTOF | splash10-0002-0090000000-1197a32b796d6185f642 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dimethylphenyl)indan-1,3-dione 40V, Negative-QTOF | splash10-007k-0590000000-bf5debb6291de63c8e3d | 2021-10-12 | Wishart Lab | View Spectrum |
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