78422 <common-name>3,4,5-Trimethoxybenzoyl isothiocyanate</common-name> <description nil="true"/> <cas>6939-63-5</cas> <pubchem-id>81358</pubchem-id> <chemical-formula>C11H11N1O4S1</chemical-formula> <weight nil="true"/> <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">2026-04-04T12:24:23Z</created-at> <updated-at type="dateTime">2026-04-04T12:24:23Z</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>COC1=CC(=CC(OC)=C1OC)C(=O)N=C=S</moldb-smiles> <moldb-formula>C11H11N1O4S1</moldb-formula> <moldb-inchi>InChI=1S/C11H11NO4S/c1-14-8-4-7(11(13)12-6-17)5-9(15-2)10(8)16-3/h4-5H,1-3H3</moldb-inchi> <moldb-inchikey>SRJJUWPSSFADES-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">253.27</moldb-average-mass> <moldb-mono-mass type="decimal">253.040879</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>73406</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>CHEM074315</chemdb-id> <dsstox-id>DTXSID30219507</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00036840</susdat-id> <iupac>3,4,5-trimethoxybenzoyl isothiocyanate</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>Benzoic acids and derivatives</subklass> <paper-count type="integer">38</paper-count> <sync-id>CED0025205</sync-id> <structure-inchikey>SRJJUWPSSFADES-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000002000000000000000000000000000000400000002000000000000400000000000000000000000800000000000000000000000000000000000000000000000000000020000020000100000004080000000000000000010000000040000000100000000000000000000000000020000000000000000040000000000000000000000008000000000000000000000000100000000000000000000000000000084000000000000000000000040000000000000080000000000000010000000000000000000000000001000000000000000000000000000000000000000040000800000400002000000020000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������(������@(������@h�������@(������@h�������@(�������(�������`������@(�������(�������`�������(�������(�������(�������(�������(����������� ��h���h���h���h��� ���� h� ���� � (��� ��(���(� �h�B������ ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:25:52Z</structure-indexed-at> </compound>