23735 <common-name>N-Desmethyldoxepin</common-name> <description nil="true"/> <cas>58534-46-6</cas> <pubchem-id>5353833</pubchem-id> <chemical-formula>C18H19NO</chemical-formula> <weight>265.3</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">2016-05-25T18:43:02Z</created-at> <updated-at type="dateTime">2026-08-20T00:11:19Z</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>CNCC\C=C1\C2=C(COC3=C1C=CC=C3)C=CC=C2</moldb-smiles> <moldb-formula>C18H19NO</moldb-formula> <moldb-inchi>InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-</moldb-inchi> <moldb-inchikey>HVKCEFHNSNZIHO-YBEGLDIGSA-N</moldb-inchikey> <moldb-average-mass type="decimal">265.3496</moldb-average-mass> <moldb-mono-mass type="decimal">265.146664235</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4510230</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>CHEM022630</chemdb-id> <dsstox-id>DTXSID701177750</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004207</stoff-ident-id> <susdat-id>NS00009742</susdat-id> <iupac>(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine</iupac> <moldb-polar-surface-area>21.259999999999998</moldb-polar-surface-area> <moldb-refractivity>92.95010000000003</moldb-refractivity> <moldb-polarizability>30.865496578317632</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>10.4716084995636</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.75</moldb-alogps-logp> <moldb-alogps-logs>-4.87</moldb-alogps-logs> <moldb-alogps-solubility>3.61e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzoxepines</klass> <subklass>Dibenzoxepines</subklass> <paper-count type="integer">22</paper-count> <sync-id>CED0029285</sync-id> <structure-inchikey>HVKCEFHNSNZIHO-YBEGLDIGSA-N</structure-inchikey> <structure-fingerprint>800000000200000000000000000000000000000000000000000000000000000000008000080000004000000000400000000200000000000000000000000080000000400000000000801000000200000000000000008020000000000000000000000000000000000000220000000000000080000400000000000040000000800000008000000080000000000100000000080000000000000000000000000000100000080000000000020000000000004000000000000000000000000000000000000000000000000000000808000000020200000000000000000000000000000040000000400000000000000000000010000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������h��������(������@(������@(�������`�������(������@(������@(������@h�������@h�������@h�������@h�������@h�������@h�������@h�������@h����������������������*�������$���h����� � �h���h�� h� �h���h���h���h���h���h��� ��h�� h�B��������� ��� �� ������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:09:25Z</structure-indexed-at> </compound>