| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:50:29 UTC |
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| Update Date | 2016-11-09 01:16:08 UTC |
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| Accession Number | CHEM020143 |
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| Identification |
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| Common Name | (-)-Phenazocine hydrobromide |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C22H28BrNO |
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| Average Molecular Mass | 402.376 g/mol |
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| Monoisotopic Mass | 401.135 g/mol |
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| CAS Registry Number | 58918-34-6 |
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| IUPAC Name | (1R,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol hydrobromide |
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| Traditional Name | narphen hydrobromide |
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| SMILES | Br.[H][C@]12CC3=C(C=C(O)C=C3)[C@](C)(CCN1CCC1=CC=CC=C1)[C@@]2([H])C |
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| InChI Identifier | InChI=1S/C22H27NO.BrH/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17;/h3-9,15-16,21,24H,10-14H2,1-2H3;1H/t16-,21+,22+;/m0./s1 |
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| InChI Key | MNMGNPZLUMHSKK-BAONSNCKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-positions. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | 6,7-benzomorphans |
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| Sub Class | 2,6-dimethyl-3-benzazocines |
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| Direct Parent | 2,6-dimethyl-3-benzazocines |
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| Alternative Parents | |
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| Substituents | - 2,6-dimethyl-3-benzazocine
- 4-hydroxy-6,7-benzomorphan
- Benzazocine
- Tetralin
- Phenethylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Monocyclic benzene moiety
- Piperidine
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrobromide
- 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 | splash10-0udi-0000900000-922e2dca52335d74e103 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000900000-922e2dca52335d74e103 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0000900000-922e2dca52335d74e103 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-3e782396db0f8f981442 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000900000-3e782396db0f8f981442 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0000900000-3e782396db0f8f981442 | 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 | 13501022 |
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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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