314427 <common-name>[4-[bis(2-chloroethyl)amino]phenyl] octanoate</common-name> <description>[4-[bis(2-chloroethyl)amino]phenyl] octanoate is a chemical compound with the formula C18H27Cl2NO2. It has an average molecular weight of 360.30 g/mol.</description> <cas>83626-91-9</cas> <pubchem-id>3068592</pubchem-id> <chemical-formula>C18H27Cl2NO2</chemical-formula> <weight>360.3</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">2026-08-29T11:29:14Z</created-at> <updated-at type="dateTime">2026-08-29T11:29:14Z</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>CCCCCCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl</moldb-smiles> <moldb-formula>C18H27Cl2NO2</moldb-formula> <moldb-inchi>InChI=1S/C18H27Cl2NO2/c1-2-3-4-5-6-7-18(22)23-17-10-8-16(9-11-17)21(14-12-19)15-13-20/h8-11H,2-7,12-15H2,1H3</moldb-inchi> <moldb-inchikey>ZZINJKRQHRPDGX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">359.1418845</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM310320</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>[4-[bis(2-chloroethyl)amino]phenyl] octanoate</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>Phenol esters</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0265321</sync-id> <structure-inchikey>ZZINJKRQHRPDGX-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>80000000000000000000000000000000000000000000000000000200000020000000000000000000000000000000000000000000000000000000000000000001002000000000002000000000010000020000000000000000002001000000000000000000400000000000000000008000000000000400080200004000040000800400000001000000000000000000000000000000100000000000000000000000000008200100000000000b008000000000000000000000000008000000000000000000000000000011000000000040000200000000000000000000000000000040000000010400000001000000000000000000000000</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�B����� �� ������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:20:52Z</structure-indexed-at> </compound>