Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:43:10 UTC |
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Updated at | 2021-08-12 19:52:28 UTC |
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NP-MRD ID | NP0002900 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Nitrofluoranthene |
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Provided By | BMRB |
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Description | It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on 3-nitrofluoranthene (PMID: 34058590) (PMID: 34032062) (PMID: 33857676) (PMID: 32353732). |
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Structure | O=N(=O)C1=CC=C2C3=CC=CC=C3C3=C2C1=CC=C3 InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H |
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Synonyms | Value | Source |
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3-nitro-Fluoranthene | ChEMBL |
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Chemical Formula | C16H9NO2 |
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Average Mass | 247.2530 Da |
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Monoisotopic Mass | 247.06333 Da |
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IUPAC Name | 3-nitrofluoranthene |
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Traditional Name | 3-nitrofluoranthene |
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CAS Registry Number | Not Available |
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SMILES | O=N(=O)C1=CC=C2C3=CC=CC=C3C3=C2C1=CC=C3 |
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InChI Identifier | InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H |
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InChI Key | PIHGQKMEAMSUNA-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | This compound 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
- Nitroaromatic compound
- Organic nitro compound
- C-nitro compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 12885 |
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KEGG Compound ID | C14406 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Saber AN, Zhang H, Islam A, Yang M: Occurrence, fates, and carcinogenic risks of substituted polycyclic aromatic hydrocarbons in two coking wastewater treatment systems. Sci Total Environ. 2021 Oct 1;789:147808. doi: 10.1016/j.scitotenv.2021.147808. Epub 2021 May 17. [PubMed:34058590 ]
- Fu YY, Wen HZ, Wang XH, Yu NY, Li B, Wei S: [Pollution Characteristics and Risk Assessment of Nitro Polycyclic Aromatic Hydrocarbons in PM2.5 of Nanjing, China]. Huan Jing Ke Xue. 2021 Jun 8;42(6):2626-2633. doi: 10.13227/j.hjkx.202009238. [PubMed:34032062 ]
- Manousi N, Deliyanni EA, Rosenberg E, Zachariadis GA: Ultrasound-assisted magnetic solid-phase extraction of polycyclic aromatic hydrocarbons and nitrated polycyclic aromatic hydrocarbons from water samples with a magnetic polyaniline modified graphene oxide nanocomposite. J Chromatogr A. 2021 May 24;1645:462104. doi: 10.1016/j.chroma.2021.462104. Epub 2021 Mar 26. [PubMed:33857676 ]
- Ning X, Wang Y, Zhu N, Li G, Sang N: Risk assessment of the lipid metabolism-disrupting effects of nitro-PAHs. J Hazard Mater. 2020 Sep 5;396:122611. doi: 10.1016/j.jhazmat.2020.122611. Epub 2020 Apr 6. [PubMed:32353732 ]
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