| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:46:57 UTC |
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| Update Date | 2016-11-09 01:15:55 UTC |
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| Accession Number | CHEM019044 |
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| Identification |
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| Common Name | Epinastine hydrochloride |
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| Class | Small Molecule |
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| Description | |
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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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| Alesion | Kegg | | Elestat | Kegg | | Flurinol | MeSH | | WAL 801 | MeSH | | WAL 801 CL | MeSH | | WAL 80 | MeSH | | WAL 801CL | MeSH | | WAL-80 CL | MeSH | | Epinastine | MeSH | | 3-amino-9,13b-dihydro-1H-Benz(c,F)imidazo(1,5a)azepine | MeSH |
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| Chemical Formula | C16H16ClN3 |
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| Average Molecular Mass | 285.780 g/mol |
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| Monoisotopic Mass | 285.103 g/mol |
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| CAS Registry Number | 108929-04-0 |
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| IUPAC Name | 2,4-diazatetracyclo[12.4.0.0²,⁶.0⁷,¹²]octadeca-1(18),7,9,11,14,16-hexaen-3-imine hydrochloride |
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| Traditional Name | epinastine hydrochloride |
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| SMILES | Cl.N=C1NCC2N1C1=CC=CC=C1CC1=CC=CC=C21 |
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| InChI Identifier | InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H |
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| InChI Key | VKXSGUIOOQPGAF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzazepines |
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| Sub Class | Dibenzazepines |
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| Direct Parent | Dibenzazepines |
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| Alternative Parents | |
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| Substituents | - Dibenzazepine
- Azepine
- Benzenoid
- 2-imidazoline
- Guanidine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Hydrochloride
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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-0090000000-2897cea800604e7487f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-2897cea800604e7487f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0090000000-2897cea800604e7487f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-f13240fa493e4cc68e0b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-f13240fa493e4cc68e0b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0090000000-f13240fa493e4cc68e0b | 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 | DBSALT000961 |
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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 | Epinastine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 51037 |
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| PubChem Compound ID | Not Available |
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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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