Efavirenz

Synonyms: Sustiva, "Stocrin", "DMP-266", "DMP 266", "(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one", "EFV", "UNII-JE6H2O27P8", "(-)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one", "(S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one", "(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one"

Source: Efavirenz is a drug used as part of antiretroviral therapy (ART).

Identifiers:

IUPAC Name: (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CAS Number: 154598-52-4
PubChem ID: 64139
InChiKey: XPOQHMRABVBWPR-ZDUSSCGKSA-N
Canonical SMILES: C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F

Structural Properties:

Molecular Formula: C₁₄H₉ClF₃NO₂
Molecular Weight: 315,670

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 5
Number of atoms different from hydrogen: 21

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Rimayi, C., Odusanya, D., Weiss, J. M., de Boer, J., & Chimuka, L. (2018). Contaminants of emerging concern in the Hartbeespoort Dam catchment and the uMngeni River estuary 2016 pollution incident, South Africa. Science of the Total Environment, 627, 1008-1017.

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2D-structure

3D-structure