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 22:31:27 UTC |
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Update Date | 2021-09-26 22:53:56 UTC |
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HMDB ID | HMDB0245457 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,4-Dinitro-1-naphthol |
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Description | 2,4-Dinitro-1-naphthol, also known as martius yellow or acid yellow 24, belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. Based on a literature review a small amount of articles have been published on 2,4-Dinitro-1-naphthol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dinitro-1-naphthol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dinitro-1-naphthol 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 | OC1=C(C=C(C2=CC=CC=C12)[N+]([O-])=O)[N+]([O-])=O InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H |
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Synonyms | Value | Source |
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2,4-Dinitro-1-hydroxynaphthalene | ChEBI | 2,4-Dinitro-alpha-naphthol | ChEBI | 2,4-Dinitronaphthalenol | ChEBI | Acid yellow 24 | ChEBI | C.I. 10315 | ChEBI | Golden yellow | ChEBI | Manchester yellow | ChEBI | Martius yellow | ChEBI | Naphthol yellow | ChEBI | Naphthylene yellow | ChEBI | Saffron yellow | ChEBI | 2,4-Dinitro-a-naphthol | Generator | 2,4-Dinitro-α-naphthol | Generator | 2,5-Dinitro-1-naphthalenol | HMDB |
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Chemical Formula | C10H6N2O5 |
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Average Molecular Weight | 234.167 |
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Monoisotopic Molecular Weight | 234.027671301 |
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IUPAC Name | 2,4-dinitronaphthalen-1-ol |
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Traditional Name | golden yellow |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(C=C(C2=CC=CC=C12)[N+]([O-])=O)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H |
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InChI Key | FFRBMBIXVSCUFS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. |
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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 | Nitronaphthalenes |
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Direct Parent | Nitronaphthalenes |
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Alternative Parents | |
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Substituents | - 1-nitronaphthalene
- 2-nitronaphthalene
- 1-naphthol
- Nitroaromatic compound
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - 2,4-Dinitro-1-naphthol GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-0190000000-1958b671f18232881019 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 11309 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Martius_yellow |
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METLIN ID | Not Available |
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PubChem Compound | 11802 |
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PDB ID | Not Available |
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ChEBI ID | 67128 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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