<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">63327</id>
  <title nil="true"/>
  <common-name>Citalopram N-oxide</common-name>
  <description nil="true"/>
  <cas>63284-72-0</cas>
  <pubchem-id>10068142</pubchem-id>
  <chemical-formula>C20H21F1N2O2</chemical-formula>
  <weight>340.4</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-04-02T23:31:51Z</created-at>
  <updated-at type="dateTime">2026-08-20T05:26:54Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>C[N+](C)([O-])CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1</moldb-smiles>
  <moldb-formula>C20H21F1N2O2</moldb-formula>
  <moldb-inchi>InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3</moldb-inchi>
  <moldb-inchikey>DIOGFDCEWUUSBQ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">340.398</moldb-average-mass>
  <moldb-mono-mass type="decimal">340.158706</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>2.7</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>8243682</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM059220</chemdb-id>
  <dsstox-id>DTXSID50435141</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00014627</susdat-id>
  <iupac>3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Phenylbutylamines</subklass>
  <paper-count type="integer">413</paper-count>
  <sync-id>CED0011917</sync-id>
  <structure-inchikey>DIOGFDCEWUUSBQ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>882002000000000000000000800000000000000002000000000200004000000000000000000000000002001000000000000008000000000000000008000000000008400008000000800020000010001000000000000800000210000000000000000000100000000040020000000010000000000000400000000048000080000000000000800000000000000000000000080000000000000000800000000000000005088000002000000000000000000000000000000000000000000000000000000000000000020000000020000000000200000000200000000000000002000040000000010000800000200001080000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>503442008116824081000b60912820001000140081052000003520608220084c44220050138000000100410800c0800005600225608d32010026643900a04000c7110c001290040000901060127202000804858051211f3250040462402241040c28052f0048020160000400ddb40000248680500501e044111c207002510042505000084ef0820808060240882c0008391c0812440016820000082020c0408400d330100091c10002004960017d25903ac00403a9430850188042100cc00212e01000a40490003301804480371102804c010010031050200d200204080003009010481008810008000084015112208c00100430c042840e1100110052800002</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`������ "�������`������ "���ÿ���`�������`�������`������� ������ ������`������@(������@(������@h�������@h�������@(������@h��������(�������(������@(������@h�������@h�������@(�����	� �����@h�������@h��������������������������������	�	
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  <structure-indexed-at type="dateTime">2026-09-19T04:16:12Z</structure-indexed-at>
</compound>
