Celecoxib

Synonyms: celecoxib, "Celebrex", "Celebra", "Onsenal", "Celocoxib", "Celecox", "4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide", "YM177", "YM 177", "Celecoxibum", "4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide", "p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide", "4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide"

Source: Celecoxib is a non-steroidal anti-inflammatory drug.

Identifiers:

IUPAC Name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CAS Number: 169590-42-5
PubChem ID: 2662
InChiKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N
Canonical SMILES: CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F

Structural Properties:

Molecular Formula: C₁₇H₁₄F₃N₃O₂S
Molecular Weight: 381,400

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 7
Number of atoms different from hydrogen: 26

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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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