Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:39:57 UTC |
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Updated at | 2021-08-12 19:52:05 UTC |
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NP-MRD ID | NP0002768 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,4-Dichlorobenzophenone |
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Provided By | BMRB |
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Description | Bis(4-chlorophenyl)methanone is also known as DBP. It was first documented in 2008 (PMID: 17984079). Based on a literature review a small amount of articles have been published on bis(4-chlorophenyl)methanone (PMID: 33517552) (PMID: 28715764) (PMID: 34497422). |
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Structure | ClC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H |
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Synonyms | Value | Source |
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DBP | Kegg | 4,4'-Dichlorobenzophenone | MeSH |
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Chemical Formula | C13H8Cl2O |
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Average Mass | 251.1100 Da |
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Monoisotopic Mass | 249.99522 Da |
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IUPAC Name | bis(4-chlorophenyl)methanone |
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Traditional Name | 4,4'-dichlorobenzophenone |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H |
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InChI Key | OKISUZLXOYGIFP-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 | 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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzophenones |
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Direct Parent | Benzophenones |
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Alternative Parents | |
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Substituents | - Benzophenone
- Diphenylmethane
- Aryl-phenylketone
- Benzoyl
- Aryl ketone
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Ketone
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 6767 |
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KEGG Compound ID | C06643 |
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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 ]
- Garcia Lara B, Wrobel K, Corrales Escobosa AR, Serrano Torres O, Enciso Donis I, Wrobel K: Mass spectrometry-based identification of bacteria isolated from industrially contaminated site in Salamanca (Mexico) and evaluation of their potential for DDT degradation. Folia Microbiol (Praha). 2021 Jun;66(3):355-369. doi: 10.1007/s12223-020-00848-8. Epub 2021 Jan 31. [PubMed:33517552 ]
- Kucher S, Schwarzbauer J: DDT-related compounds as non-extractable residues in submarine sediments of the Palos Verdes Shelf, California, USA. Chemosphere. 2017 Oct;185:529-538. doi: 10.1016/j.chemosphere.2017.07.041. Epub 2017 Jul 10. [PubMed:28715764 ]
- Draper-Joyce CJ, Bhola R, Wang J, Bhattarai A, Nguyen ATN, Cowie-Kent I, O'Sullivan K, Chia LY, Venugopal H, Valant C, Thal DM, Wootten D, Panel N, Carlsson J, Christie MJ, White PJ, Scammells P, May LT, Sexton PM, Danev R, Miao Y, Glukhova A, Imlach WL, Christopoulos A: Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia. Nature. 2021 Sep;597(7877):571-576. doi: 10.1038/s41586-021-03897-2. Epub 2021 Sep 8. [PubMed:34497422 ]
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