| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:19:56 UTC |
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| Update Date | 2016-11-09 01:15:49 UTC |
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| Accession Number | CHEM018552 |
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| Identification |
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| Common Name | Dizocilpine maleate |
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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,9R)-1-Methyl-16-azatetracyclo[7.6.1.0,.0,]hexadeca-2,4,6,10,12,14-hexaene; (2Z)-but-2-enedioate | Generator | | MK-801DIzocilpine maleate | ChEMBL | | MK-801DIzocilpine maleic acid | Generator | | Dizocilpine | MeSH | | Dizocilpine maleate | MeSH | | maleate | |
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| Chemical Formula | C20H19NO4 |
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| Average Molecular Mass | 337.375 g/mol |
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| Monoisotopic Mass | 337.131 g/mol |
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| CAS Registry Number | 77086-22-7 |
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| IUPAC Name | (1S,9R)-1-methyl-16-azatetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene; (2Z)-but-2-enedioic acid |
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| Traditional Name | dizocilpine; maleic acid |
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| SMILES | [H]\C(=C(/[H])C(O)=O)C(O)=O.[H][C@]12CC3=CC=CC=C3[C@](C)(N1)C1=CC=CC=C21 |
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| InChI Identifier | InChI=1S/C16H15N.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,16+;/m1./s1 |
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| InChI Key | QLTXKCWMEZIHBJ-PJGJYSAQSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Dibenzocycloheptenes |
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| Sub Class | Not Available |
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| Direct Parent | Dibenzocycloheptenes |
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| Alternative Parents | |
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| Substituents | - Dibenzocycloheptene
- Tetrahydroisoquinoline
- Isoindoline
- Isoindole or derivatives
- Aralkylamine
- Dicarboxylic acid or derivatives
- Unsaturated fatty acid
- Fatty acid
- Fatty acyl
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-000i-0009000000-cef155bd6e6bb7cfd668 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-cef155bd6e6bb7cfd668 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0009000000-cef155bd6e6bb7cfd668 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-d5e5e901eff1ff9886ac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-d5e5e901eff1ff9886ac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0009000000-d5e5e901eff1ff9886ac | 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 | 6420042 |
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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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