| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:17:54 UTC |
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| Update Date | 2016-11-09 01:15:49 UTC |
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| Accession Number | CHEM018505 |
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| Identification |
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| Common Name | Trimecaine monohydrochloride |
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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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| Mesocaine | MeSH | | Trimecaine | MeSH | | Monohydrochloride, trimecaine | MeSH | | Trimecaine monohydrochloride | MeSH | | Mesocain | KEGG | | 2-(diethylamino)-N-(2,4,6-Trimethylphenyl)ethanimidate hydrochloride | Generator |
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| Chemical Formula | C15H25ClN2O |
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| Average Molecular Mass | 284.830 g/mol |
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| Monoisotopic Mass | 284.166 g/mol |
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| CAS Registry Number | 1027-14-1 |
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| IUPAC Name | 2-(diethylamino)-N-(2,4,6-trimethylphenyl)ethanimidic acid hydrochloride |
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| Traditional Name | 2-(diethylamino)-N-(2,4,6-trimethylphenyl)ethanimidic acid hydrochloride |
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| SMILES | Cl.CCN(CC)CC(O)=NC1=C(C)C=C(C)C=C1C |
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| InChI Identifier | InChI=1S/C15H24N2O.ClH/c1-6-17(7-2)10-14(18)16-15-12(4)8-11(3)9-13(15)5;/h8-9H,6-7,10H2,1-5H3,(H,16,18);1H |
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| InChI Key | KOOGJYYOMPUGCW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Alpha amino acid amides |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid amide
- Anilide
- N-arylamide
- Monocyclic benzene moiety
- Benzenoid
- Carboxamide group
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Organic zwitterion
- Organic nitrogen compound
- Organic oxide
- Amine
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic salt
- Organic chloride salt
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-000i-0090000000-62f3e21543a5b4e8eac3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-62f3e21543a5b4e8eac3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0090000000-62f3e21543a5b4e8eac3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-84ce930b3a92bf1f0b63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-84ce930b3a92bf1f0b63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0090000000-84ce930b3a92bf1f0b63 | 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 | 13932 |
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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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