Cocaine

Synonyms: cocaine, "Benzoylmethylecgonine", "beta-Cocain", "(-)-Cocaine", "Methyl Benzoylecgonine", "Neurocaine", "l-Cocain", "Cocaine free base", "1-Cocaine", "White girl or lady", "cocainum", "L-Cocaine", "Cocaine, l-", "Eritroxilina", "Erytroxylin", "Kokayeen", "Corine", "Burese", "Bernies", "Kokan", "Leaf", "Coke", "Dama blanca", "50-36-2", "Pimp's drug", "Star-spangled powder", "Bernice", "Cholly", "Cecil", "Snow", "Girl", "Rock", "Nose candy", "Happy dust", "Star dust", "Gold dust", "CHEBI:27958", "2-beta-Carbomethoxy-3-beta-benzoxytropane"

Source: Cocaine is an illicit drug.

Identifiers:

IUPAC Name: methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CAS Number: 50-36-2
PubChem ID: 446220
InChiKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC

Structural Properties:

Molecular Formula: C₁₇H₂₁NO₄
Molecular Weight: 303,350

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 5
Number of atoms different from hydrogen: 22

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Evidence Supporting This Chemical as an Emerging Contaminant

Du, B., Price, A. E., Scott, W. C., Kristofco, L. A., Ramirez, A. J., Chambliss, C. K., ... & Brooks, B. W. (2014). Comparison of contaminants of emerging concern removal, discharge, and water quality hazards among centralized and on-site wastewater treatment system effluents receiving common wastewater influent. Science of the Total environment, 466, 976-984.

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