| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:39:08 UTC |
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| Update Date | 2016-11-09 01:16:06 UTC |
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| Accession Number | CHEM019949 |
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| Identification |
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| Common Name | Dimemorfan phosphate |
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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 | | Value | Source |
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| (1S,9S,10S)-4,17-Dimethyl-17-azatetracyclo[7.5.3.0,.0,]heptadeca-2(7),3,5-triene; phosphate | Generator | | Dimemorfan | MeSH | | AT 17 | MeSH | | Dimemorfan phosphate | MeSH | | Dimemorfan phosphate (1:1) salt | MeSH | | Astomin | MeSH | | D-3-Methyl-N-methylmorphinan | MeSH | | Dimemorfan, (9alpha,13alpha,14alpha)-isomer | MeSH | | Dinemorphan | MeSH | | Dastosin | MeSH | | Dimemorfan phosphoric acid | Generator |
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| Chemical Formula | C18H28NO4P |
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| Average Molecular Mass | 353.399 g/mol |
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| Monoisotopic Mass | 353.176 g/mol |
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| CAS Registry Number | 36304-84-4 |
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| IUPAC Name | (1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene; phosphoric acid |
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| Traditional Name | dimemorfan; phosphoric acid |
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| SMILES | OP(O)(O)=O.[H][C@]12CC3=C(C=C(C)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C |
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| InChI Identifier | InChI=1S/C18H25N.H3O4P/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2;1-5(2,3)4/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3;(H3,1,2,3,4)/t15-,17+,18+;/m1./s1 |
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| InChI Key | ODJHDWLIOUGPPA-URVXVIKDSA-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
- Benzazocine
- Tetralin
- Aralkylamine
- Organic phosphoric acid derivative
- Piperidine
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Amine
- Organic oxide
- Hydrocarbon derivative
- 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-0009000000-da74b4551b63d8283aab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000000-da74b4551b63d8283aab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0009000000-da74b4551b63d8283aab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-581fb6d44f5851f8fc36 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0009000000-581fb6d44f5851f8fc36 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0009000000-581fb6d44f5851f8fc36 | 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 | 198165 |
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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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