| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 06:22:00 UTC |
|---|
| Update Date | 2016-11-09 01:16:02 UTC |
|---|
| Accession Number | CHEM019649 |
|---|
| Identification |
|---|
| Common Name | Nalorphine hydrochloride |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Cloridrato de nalorfina | Kegg | | Nalline | Kegg | | Allylnormorphine | MeSH | | Hydrochloride, nalorphine | MeSH | | Nalorphine hydrobromide | MeSH | | Lethidrone | MeSH | | Nalorphine, L-tartrate (1:1) | MeSH | | Hydrobromide, nalorphine | MeSH | | Nalorphine | MeSH | | Nalorphine, (14 alpha)-isomer | MeSH | | Nalorphine hydrochloride | MeSH |
|
|---|
| Chemical Formula | C19H22ClNO3 |
|---|
| Average Molecular Mass | 347.840 g/mol |
|---|
| Monoisotopic Mass | 347.129 g/mol |
|---|
| CAS Registry Number | 57-29-4 |
|---|
| IUPAC Name | (1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol hydrochloride |
|---|
| Traditional Name | nalorphine hydrochloride |
|---|
| SMILES | Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O |
|---|
| InChI Identifier | InChI=1S/C19H21NO3.ClH/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20;/h2-6,12-13,15,18,21-22H,1,7-10H2;1H/t12-,13+,15-,18-,19-;/m0./s1 |
|---|
| InChI Key | NAHATSPWSULUAA-ZQGPYOJVSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Morphinans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Morphinans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Morphinan
- Phenanthrene
- Tetralin
- Coumaran
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Amine
- Hydrochloride
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-698c5306930934efc400 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-698c5306930934efc400 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0009000000-698c5306930934efc400 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0009000000-63e9e02aaf8298141742 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0009000000-63e9e02aaf8298141742 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0009000000-63e9e02aaf8298141742 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | DBSALT001652 |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 5484366 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
