Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:23:16 UTC |
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Update Date | 2022-03-07 02:56:03 UTC |
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HMDB ID | HMDB0039035 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Necatorine |
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Description | Necatorine, also known as tetra or CCL4, belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Necatorine is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a small amount of articles have been published on Necatorine. |
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Structure | OC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2 InChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H |
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Synonyms | Value | Source |
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Carbon tetrachloride | ChEBI | CCL4 | ChEBI | Kohlenstofftetrachlorid | ChEBI | Tetra | ChEBI | Tetrachloridocarbon | ChEBI | Tetrachlorkohlenstoff | ChEBI | Tetrachlormethan | ChEBI | Tetrachloromethane | Kegg | Carbon chloride? | HMDB | Carbon tet | HMDB | Carbontetrachloride | HMDB | F10 | HMDB | Freon 10 | HMDB | Halon 104 | HMDB | Halon 1040 | HMDB | HSDB 53 | HMDB | Methane tetrachloride | HMDB | Perchloromethane | HMDB | R10 | HMDB | Refrigerant R10 | HMDB | Tetrachloro-methane | HMDB | Tetrachloromethane, 9ci | HMDB | Tetrasol | HMDB | Thawpit | HMDB | Univerm | HMDB | Vermoestricid | HMDB | Tetrachloride, carbon | HMDB | 11-Hydroxy-2H-benzo(c)pyrano(2,3-H)cinnolin-2-one | HMDB | 11-Hydroxy-2H-benzo[c]pyrano[2,3-H]cinnolin-2-one, 9ci | HMDB | Necatorin | HMDB |
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Chemical Formula | C15H8N2O3 |
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Average Molecular Weight | 264.2356 |
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Monoisotopic Molecular Weight | 264.053492132 |
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IUPAC Name | 9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one |
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Traditional Name | 9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one |
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CAS Registry Number | 89915-35-5 |
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SMILES | OC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2 |
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InChI Identifier | InChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H |
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InChI Key | WNQBVKOXDIYRFH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Alkyl halides |
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Sub Class | Halomethanes |
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Direct Parent | Halomethanes |
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Alternative Parents | |
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Substituents | - Halomethane
- Hydrocarbon derivative
- Organochloride
- Alkyl chloride
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 220 - 225 °C | 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 IndicesUnderivatizedDerivatized |
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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 - Necatorine GC-MS (Non-derivatized) - 70eV, Positive | splash10-029i-0090000000-3c5132bac5f8ee787484 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Necatorine GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9086000000-be8ab3c5811db476eff7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Necatorine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Necatorine 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 - Necatorine 10V, Positive-QTOF | splash10-014i-0090000000-18a1ba1992601177dfc2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 20V, Positive-QTOF | splash10-014i-0090000000-2bc1d8302ed38aa8a2f1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 40V, Positive-QTOF | splash10-00kb-1490000000-a18f54f87e342204f47d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 10V, Negative-QTOF | splash10-03di-0090000000-a24d2e3f3e4b0d59fc65 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 20V, Negative-QTOF | splash10-03di-0090000000-e9ff52348ee37b35e571 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 40V, Negative-QTOF | splash10-014l-0690000000-ee636bfabc1235026f0c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 10V, Negative-QTOF | splash10-03di-0090000000-3fa7cc4700cbf2f24722 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 20V, Negative-QTOF | splash10-03di-0090000000-3fa7cc4700cbf2f24722 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 40V, Negative-QTOF | splash10-014i-0090000000-a65e42cbc7521c1de576 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 10V, Positive-QTOF | splash10-014i-0090000000-6315ae722cd8f52a48b9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 20V, Positive-QTOF | splash10-014i-0090000000-6315ae722cd8f52a48b9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Necatorine 40V, Positive-QTOF | splash10-00ri-0090000000-fdfafe7fa5a399554c51 | 2021-09-25 | Wishart Lab | View Spectrum |
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