| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:48:39 UTC |
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| Update Date | 2016-11-09 01:16:08 UTC |
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| Accession Number | CHEM020120 |
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| Identification |
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| Common Name | (-)-Cocaine hydrochloride |
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| Class | Small Molecule |
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| Description | The hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. |
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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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| Cocain-chlorhydrat | ChEBI | | Cocaine chloride | ChEBI | | Cocaine HCL | ChEBI | | Cocaine muriate | ChEBI | | L-Cocaine hydrochloride | ChEBI | | Cocaine muriic acid | Generator | | Methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid;hydrochloride | Generator | | Hydrochloride, cocaine | MeSH | | Cocaine hydrochloride | MeSH | | Cocaine | MeSH | | HCL, Cocaine | MeSH |
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| Chemical Formula | C17H22ClNO4 |
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| Average Molecular Mass | 339.820 g/mol |
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| Monoisotopic Mass | 339.124 g/mol |
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| CAS Registry Number | 53-21-4 |
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| IUPAC Name | methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride |
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| Traditional Name | cocaine hydrochloride |
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| SMILES | Cl.[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)OC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1 |
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| InChI Key | PIQVDUKEQYOJNR-VZXSFKIWSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Benzoic acid esters |
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| Alternative Parents | |
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| Substituents | - Benzoate ester
- Piperidinecarboxylic acid
- Tropane alkaloid
- Benzoyl
- Dicarboxylic acid or derivatives
- Piperidine
- N-alkylpyrrolidine
- Pyrrolidine
- Methyl ester
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrochloride
- 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 | splash10-0006-0009000000-cbfde8793ed15ce4cf5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0009000000-cbfde8793ed15ce4cf5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0009000000-cbfde8793ed15ce4cf5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-5a2a109e872188f49979 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-5a2a109e872188f49979 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0009000000-5a2a109e872188f49979 | 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 | DBSALT001521 |
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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 | Cocaine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 613010 |
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| PubChem Compound ID | 656832 |
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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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