| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:27:06 UTC |
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| Update Date | 2016-11-09 01:15:51 UTC |
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| Accession Number | CHEM018684 |
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| Identification |
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| Common Name | Methylephedrine |
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| Class | Small Molecule |
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| Description | Methylephedrine is a sympathomimetic amine that appears in various over-the-counter cough and cold medications throughout the world , , . The abuse of methylephedrine-containing medications has been reported in Japan. Methylephedrine is not legally available in the United States, but has been identified in cases of drug abuse . |
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| Contaminant Sources | - HMDB Contaminants - Feces
- 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-Methylephedrine, (S-(r*,r*))-isomer | MeSH | | N-Methylephedrine | MeSH | | N-Methylephedrine, (r*,r*)-isomer | MeSH | | N-Methylephedrine hydrochloride, (S-(r*,r*))-isomer | MeSH | | N-Methylephedrine hydrochloride, (R-(r*,s*))-isomer | MeSH | | N-Methylephedrine, (R-(r*,s*))-isomer | MeSH | | N-Methylephedrine, (r*,s*)-(+-)-isomer | MeSH | | N-Methylephedrine, (r*,s*)-isomer | MeSH | | Methylpseudoephedrine | MeSH | | N-Methylephedrine hydrochloride, (r*,s*)-(+-)-isomer | MeSH | | N-Methylephedrine hydrochloride, (r*,r*)-(+-)-isomer | MeSH | | N-Methylephedrine hydrochloride, (r*,s*)-isomer | MeSH |
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| Chemical Formula | C11H17NO |
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| Average Molecular Mass | 179.263 g/mol |
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| Monoisotopic Mass | 179.131 g/mol |
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| CAS Registry Number | 552-79-4 |
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| IUPAC Name | (1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol |
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| Traditional Name | N-methylephedrine |
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| SMILES | [H][C@@](C)(N(C)C)[C@]([H])(O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 |
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| InChI Key | FMCGSUUBYTWNDP-ONGXEEELSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Phenylpropanes |
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| Direct Parent | Phenylpropanes |
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| Alternative Parents | |
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| Substituents | - Phenylpropane
- Aralkylamine
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Organic nitrogen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-03e9-0900000000-77859b4b0c299d88626d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03k9-5900000000-ef1781fa97df5b053c50 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-9300000000-03a27eaaa6ca2f481801 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-c9a0c04983502e5663c2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-1900000000-9e2551cb84c3edba029c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-9700000000-9aa536304c742ce4cc4e | 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 | DB11278 |
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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 | 64782 |
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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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