| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:48:44 UTC |
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| Update Date | 2016-11-09 01:16:08 UTC |
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| Accession Number | CHEM020123 |
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| Identification |
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| Common Name | N-Norcodeine hydrochloride |
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| Class | Small Molecule |
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| Description | |
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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 | | Value | Source |
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| N-Desmethylcodeine | MeSH | | Norcodeine | MeSH |
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| Chemical Formula | C17H20ClNO3 |
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| Average Molecular Mass | 321.800 g/mol |
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| Monoisotopic Mass | 321.113 g/mol |
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| CAS Registry Number | 14648-14-7 |
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| IUPAC Name | (1S,5R,13R,14S,17R)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-ol hydrochloride |
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| Traditional Name | N-norcodeine hydrochloride |
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| SMILES | Cl.[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O |
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| InChI Identifier | InChI=1S/C17H19NO3.ClH/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16;/h2-5,10-12,16,18-19H,6-8H2,1H3;1H/t10-,11+,12-,16-,17-;/m0./s1 |
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| InChI Key | PNRHAWADPSUWEX-GBWBWFAWSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Morphinans |
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| Sub Class | Not Available |
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| Direct Parent | Morphinans |
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| Alternative Parents | |
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| Substituents | - Morphinan
- Phenanthrene
- Tetralin
- Coumaran
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Piperidine
- Benzenoid
- Secondary alcohol
- Secondary aliphatic amine
- Ether
- Oxacycle
- Azacycle
- Secondary amine
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxygen compound
- Hydrochloride
- Alcohol
- 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-0009000000-37e8dbb7cc0ad03ae22f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0009000000-37e8dbb7cc0ad03ae22f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0009000000-37e8dbb7cc0ad03ae22f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-971e71de903f4bfbaf5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0009000000-971e71de903f4bfbaf5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0009000000-971e71de903f4bfbaf5e | 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 | 60196311 |
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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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