| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 05:20:29 UTC |
|---|
| Update Date | 2016-11-09 01:15:49 UTC |
|---|
| Accession Number | CHEM018566 |
|---|
| Identification |
|---|
| Common Name | Trepipam maleate |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| TREPIPAM maleic acid | Generator | | (1R)-7,8-Dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine | | | (2Z)-but-2-enedioate | |
|
|---|
| Chemical Formula | C23H27NO6 |
|---|
| Average Molecular Mass | 413.470 g/mol |
|---|
| Monoisotopic Mass | 413.184 g/mol |
|---|
| CAS Registry Number | 39624-66-3 |
|---|
| IUPAC Name | (1R)-7,8-dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine; (2Z)-but-2-enedioic acid |
|---|
| Traditional Name | (1R)-7,8-dimethoxy-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepine; maleic acid |
|---|
| SMILES | [H]\C(=C(/[H])C(O)=O)C(O)=O.[H][C@@]1(CN(C)CCC2=CC(OC)=C(OC)C=C12)C1=CC=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1 |
|---|
| InChI Key | TYNKKGLBKXZIHX-XLOMBBFOSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Dicarboxylic acids and derivatives |
|---|
| Direct Parent | Dicarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Not Available |
|---|
| 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 | splash10-03di-0000900000-bcec86b626e1945ffc38 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000900000-bcec86b626e1945ffc38 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0000900000-bcec86b626e1945ffc38 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-29432ffb941f88f80a5d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-29432ffb941f88f80a5d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000900000-29432ffb941f88f80a5d | 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 | Not Available |
|---|
| 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 | 6434250 |
|---|
| 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 |
|---|
