| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:28:17 UTC |
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| Update Date | 2016-11-09 01:22:50 UTC |
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| Accession Number | CHEM042970 |
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| Identification |
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| Common Name | oxetorone |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 6-(3-dimethylamino-1-Propylidene) benzofuro(2,3-e)-12H-benzo(b)oxepine fumarate | MeSH | | Oxetorone fumarate, (e)-isomer | MeSH | | Nocertone | MeSH | | Oxetorone fumarate | MeSH |
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| Chemical Formula | C21H21NO2 |
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| Average Molecular Mass | 319.404 g/mol |
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| Monoisotopic Mass | 319.157 g/mol |
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| CAS Registry Number | 26020-55-3 |
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| IUPAC Name | {3-[(2Z)-9,18-dioxatetracyclo[9.7.0.0^{3,8}.0^{12,17}]octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene]propyl}dimethylamine |
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| Traditional Name | {3-[(2Z)-9,18-dioxatetracyclo[9.7.0.0^{3,8}.0^{12,17}]octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene]propyl}dimethylamine |
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| SMILES | [H]\C(CCN(C)C)=C1\C2=C(COC3=CC=CC=C13)C1=CC=CC=C1O2 |
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| InChI Identifier | InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3/b17-10- |
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| InChI Key | VZVRZTZPHOHSCK-YVLHZVERSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzoxepines |
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| Sub Class | Not Available |
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| Direct Parent | Benzoxepines |
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| Alternative Parents | |
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| Substituents | - Benzoxepine
- Benzofuran
- Alkyl aryl ether
- Benzenoid
- Furan
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0039000000-87c2dc6f447e0a66e734 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05is-9263000000-0d4630a51a5c834a2545 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-9700000000-5c300f63aa11367d5f49 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-2aa978a5d994903b8d9f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1029000000-be1efe0a1f1c2091a52b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-5390000000-86d43f8416545179790f | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6436540 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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