Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 18:58:06 UTC |
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Update Date | 2021-09-14 15:02:27 UTC |
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HMDB ID | HMDB0060764 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxy-estazolam |
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Description | 4-Hydroxy-estazolam is a metabolite of estazolam. Estazolam (marketed under the brand names ProSom, Eurodin) is a benzodiazepine derivative drug developed by Upjohn in the 1970s. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. Estazolam is an intermediate-acting oral benzodiazepine. It is commonly prescribed for short-term treatment of insomnia. (Wikipedia ) |
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Structure | OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N2C=NN=C12 InChI=1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H |
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Synonyms | Value | Source |
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HYDROXYAMFETAMINE | HMDB | Hydrobromide, hydroxyamphetamine | HMDB | Hydroxyamphetamin | HMDB | Hydroxyamphetamine hydrobromide | HMDB | Norpholedrin | HMDB | Oxyamphetamine | HMDB | p-Hydroxyamphetamine | HMDB | Para hydroxyamphetamine | HMDB | Hydroxyphenylisopropylamine | HMDB | Paredrine | HMDB | p Hydroxyamphetamine | HMDB | Para-hydroxyamphetamine | HMDB | Methyltyramine | HMDB |
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Chemical Formula | C16H11ClN4O |
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Average Molecular Weight | 310.738 |
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Monoisotopic Molecular Weight | 310.062138701 |
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IUPAC Name | 12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol |
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Traditional Name | 12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N2C=NN=C12 |
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InChI Identifier | InChI=1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H |
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InChI Key | LJIJJCXFWLORDQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodiazepines |
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Sub Class | 1,4-benzodiazepines |
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Direct Parent | 1,2,4-triazolo[4,3-a][1,4]benzodiazepines |
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Alternative Parents | |
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Substituents | - 1,2,4-triazolo[4,3-a][1,4]benzodiazepine
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Heteroaromatic compound
- 1,2,4-triazole
- Ketimine
- Alkanolamine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organochloride
- Organohalogen compound
- Imine
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 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 - 4-Hydroxy-estazolam GC-MS (Non-derivatized) - 70eV, Positive | splash10-00pj-5490000000-44347329267f2821b6f3 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-estazolam GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9015000000-2866ec0853a7ec87e93f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-estazolam GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-estazolam 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 - 4-Hydroxy-estazolam 10V, Positive-QTOF | splash10-03di-0019000000-9065bfb94f285db9c6d3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 20V, Positive-QTOF | splash10-03di-0029000000-5850bc72961e89c945fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 40V, Positive-QTOF | splash10-03dr-8970000000-56dcf7de55d0781d0c8c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 10V, Negative-QTOF | splash10-0a4i-0019000000-f351a03484cf4f1999cd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 20V, Negative-QTOF | splash10-0a4i-0049000000-eeb0f64ed0793bdee360 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 40V, Negative-QTOF | splash10-014i-1090000000-fd728b673e98d6298e07 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 10V, Positive-QTOF | splash10-03di-0009000000-ae254a9e6449ecf6ab17 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 20V, Positive-QTOF | splash10-03di-0019000000-7c1468407f870cf09ac9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 40V, Positive-QTOF | splash10-001i-1191000000-a45c0718f52f4b271b28 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 10V, Negative-QTOF | splash10-0a4i-0019000000-e6ccb3e2a2b31d96cf00 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 20V, Negative-QTOF | splash10-0a4i-0019000000-62ac3fab9e7bbdea3195 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-estazolam 40V, Negative-QTOF | splash10-00lr-9010000000-4c81802a15dae4e4e739 | 2021-10-12 | Wishart Lab | View Spectrum |
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