Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 18:32:36 UTC |
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Update Date | 2021-09-26 23:13:58 UTC |
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HMDB ID | HMDB0257530 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide |
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Description | SC 19220 belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. SC 19220 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N'-acetyl-3-chloro-6h-benzo[b][1,4]benzoxazepine-5-carbohydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide 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 | CC(=O)NNC(=O)N1CC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22) |
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Synonyms | Value | Source |
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Dibenz(b,F)(1,4)oxazepine-10(11H)-carboxylic acid, 8-chloro-, 2-acetylhydrazide | MeSH | SC-19220SID11111793 | ChEMBL | 6-Chloro-N-(1-hydroxyethylidene)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazonate | Generator |
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Chemical Formula | C16H14ClN3O3 |
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Average Molecular Weight | 331.76 |
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Monoisotopic Molecular Weight | 331.072369 |
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IUPAC Name | N'-acetyl-6-chloro-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazide |
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Traditional Name | N'-acetyl-6-chloro-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazide |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NNC(=O)N1CC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 |
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InChI Identifier | InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22) |
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InChI Key | KNURFLJTOUGOOQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Diarylethers |
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Alternative Parents | |
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Substituents | - Diaryl ether
- Aryl chloride
- Aryl halide
- Benzenoid
- Semicarbazide
- Acetamide
- Carboxylic acid hydrazide
- Carbonic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organochloride
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 167.351 | 30932474 | DeepCCS | [M-H]- | 164.993 | 30932474 | DeepCCS | [M-2H]- | 197.898 | 30932474 | DeepCCS | [M+Na]+ | 173.444 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TMS,isomer #1 | CC(=O)N(NC(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C | 2797.3 | Semi standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TMS,isomer #1 | CC(=O)N(NC(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C | 2900.8 | Standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TMS,isomer #1 | CC(=O)N(NC(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C | 3964.0 | Standard polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TMS,isomer #2 | CC(=O)NN(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C | 2766.9 | Semi standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TMS,isomer #2 | CC(=O)NN(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C | 2707.5 | Standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TMS,isomer #2 | CC(=O)NN(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C | 3998.4 | Standard polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,2TMS,isomer #1 | CC(=O)N(N(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C)[Si](C)(C)C | 2657.5 | Semi standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,2TMS,isomer #1 | CC(=O)N(N(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C)[Si](C)(C)C | 2830.3 | Standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,2TMS,isomer #1 | CC(=O)N(N(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C)[Si](C)(C)C | 3674.9 | Standard polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TBDMS,isomer #1 | CC(=O)N(NC(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3013.7 | Semi standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TBDMS,isomer #1 | CC(=O)N(NC(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3068.5 | Standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TBDMS,isomer #1 | CC(=O)N(NC(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 4011.9 | Standard polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TBDMS,isomer #2 | CC(=O)NN(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3026.6 | Semi standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TBDMS,isomer #2 | CC(=O)NN(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 2947.5 | Standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,1TBDMS,isomer #2 | CC(=O)NN(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 4030.6 | Standard polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,2TBDMS,isomer #1 | CC(=O)N(N(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3125.2 | Semi standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,2TBDMS,isomer #1 | CC(=O)N(N(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3285.0 | Standard non polar | 33892256 | N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide,2TBDMS,isomer #1 | CC(=O)N(N(C(=O)N1CC2=CC=CC=C2OC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3719.3 | Standard polar | 33892256 |
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