Citalopram

Synonyms: citalopram, "Nitalapram", "59729-33-8", "Celexa", "Cipram", "Citalopramum [INN-Latin]", "Bonitrile", "[3H]Citalopram", "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile", "Lu-10-171", "C20H21FN2O", "EINECS 261-891-1", "Lu 10-171", "CHEMBL549", "1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile", "CHEBI:77397", "WSEQXVZVJXJVFP-UHFFFAOYSA-N", "1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile".

Source: Citalopram is used to treat depression related with anxiety, mood disorders and dysmorphic disorders.

Identifiers:

IUPAC Name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CAS Number: 59729-33-8
PubChem ID: 2771
InChiKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F

Structural Properties:

Molecular Formula: C₂₀H₂₁FN₂O
Molecular Weight: 324.4

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 4
Number of atoms different from hydrogen: 24

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

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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2D-structure

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