Showing drug card for Benzoylecgonine (DB01515)
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| Version | 2.5 |
| Creation Date | 2007-07-31 13:10:07 |
| Update Date | 2008-08-26 14:38:08 |
| Primary Accession Number | DB01515 |
| Secondary Accession Number | Not Available |
| Name | Benzoylecgonine |
| Drug Type |
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| Description | Benzoylecgonine is the major metabolite of cocaine. It is formed by hydrolysis of cocaine in the liver, catalysed by carboxylesterases. It is excreted in the urine of cocaine users after processing in the liver. [Wikipedia] |
| Synonyms |
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| Brand Names | Not Available |
| Brand Mixtures | Not Available |
| Chemical IUPAC Name | (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
| Chemical Formula | C16H19NO4 |
| Chemical Structure | |
| CAS Registry Number | 519-09-5 |
| InChI Identifier | InChI=1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1/f/h18H |
| InChI Key | GVGYEFKIHJTNQZ-GDMJBRMWDH |
| KEGG Drug | Not Available |
| KEGG Compound | C10847  |
| PubChem Compound | 448223 |
| PubChem Substance | 13030 |
| ChEBI ID | 27958 |
| PharmGKB ID | Not Available |
| HET ID | Not Available |
| GenBank ID | Not Available |
| Drug ID Number [DIN] | Not Available |
| RxList Link | Not Available |
| PDRhealth Link | Not Available |
| Wikipedia Link | http://en.wikipedia.org/wiki/Benzoylecgonine |
| FDA Label | Not Available |
| Material Safety Data Sheet (MSDS) | Not Available |
| Synthesis Reference | Not Available |
| Average Molecular Weight | 289.3264 |
| Monoisotopic Molecular Weight | 289.1314 |
| State | Solid |
| Melting Point | 195 oC |
| Experimental Water Solubility | Not Available Source: PhysProp |
| Predicted Water Solubility | 3.82e+00 mg/mL Calculated using ALOGPS |
| Experimental LogP/Hydrophobicity | Not Available Source: PhysProp |
| Predicted LogP | 1.71 Calculated using ALOGPS |
| Experimental LogS | Not Available |
| Predicted LogS | -1.88 Calculated using ALOGPS |
| Experimental Caco2 Permeability | Not Available |
| pKa/Isoelectric Point | Not Available |
| Mass Spectrum | Not Available |
| MOL File | Show | Download |
| SDF File | Show | Download |
| PDB File | Show | Download |
| 2D Structure | |
| 3D Structure | |
| Experimental PDB ID | Not Available |
| Isomeric SMILES | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O |
| Canonical SMILES | CN1C2CCC1C(C(C2)OC(=O)C1=CC=CC=C1)C(O)=O |
| Drug Category |
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| ATC Codes | Not Available |
| AHFS Codes | Not Available |
| Indication | Not Available |
| Pharmacology | Not Available |
| Mechanism of Action | Not Available |
| Absorption | Not Available |
| Toxicity | Not Available |
| Protein Binding | Not Available |
| Biotransformation | Not Available |
| Half Life | Not Available |
| Dosage Forms | Not Available |
| Patient Information | Not Available |
| Contraindications | Not Available |
| Interactions | Not Available |
| Drug Interactions | Not Available |
| Food Interactions | Not Available |
| Pathways | Not Available |
| General References | |
| Organisms Affected |
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