Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 18:44:06 UTC |
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Update Date | 2021-09-26 23:14:13 UTC |
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HMDB ID | HMDB0257698 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Naphthalene-1,2,4-trione |
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Description | 1,2,3,4-tetrahydronaphthalene-1,2,4-trione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on 1,2,3,4-tetrahydronaphthalene-1,2,4-trione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naphthalene-1,2,4-trione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naphthalene-1,2,4-trione 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 | O=C1CC(=O)C2=CC=CC=C2C1=O InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4H,5H2 |
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Synonyms | Not Available |
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Chemical Formula | C10H6O3 |
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Average Molecular Weight | 174.155 |
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Monoisotopic Molecular Weight | 174.031694053 |
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IUPAC Name | 1,2,3,4-tetrahydronaphthalene-1,2,4-trione |
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Traditional Name | 3H-naphthalene-1,2,4-trione |
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CAS Registry Number | Not Available |
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SMILES | O=C1CC(=O)C2=CC=CC=C2C1=O |
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InChI Identifier | InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4H,5H2 |
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InChI Key | SLJWCCMDGTZEGQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthoquinones |
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Direct Parent | Naphthoquinones |
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Alternative Parents | |
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Substituents | - Naphthoquinone
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- 1,3-diketone
- 1,3-dicarbonyl compound
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Naphthalene-1,2,4-trione,1TMS,isomer #1 | C[Si](C)(C)OC1=CC(=O)C2=CC=CC=C2C1=O | 1855.7 | Semi standard non polar | 33892256 | Naphthalene-1,2,4-trione,1TMS,isomer #1 | C[Si](C)(C)OC1=CC(=O)C2=CC=CC=C2C1=O | 1655.8 | Standard non polar | 33892256 | Naphthalene-1,2,4-trione,1TMS,isomer #1 | C[Si](C)(C)OC1=CC(=O)C2=CC=CC=C2C1=O | 2497.3 | Standard polar | 33892256 | Naphthalene-1,2,4-trione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(=O)C2=CC=CC=C2C1=O | 2120.5 | Semi standard non polar | 33892256 | Naphthalene-1,2,4-trione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(=O)C2=CC=CC=C2C1=O | 1850.8 | Standard non polar | 33892256 | Naphthalene-1,2,4-trione,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(=O)C2=CC=CC=C2C1=O | 2630.4 | Standard polar | 33892256 |
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