352701 <common-name>3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid</common-name> <description>3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid is a chemical compound with the formula C33H29N3O7S. With an average molecular weight of 611.70 g/mol, 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>166135</pubchem-id> <chemical-formula>C33H29N3O7S</chemical-formula> <weight>611.7</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">2026-08-31T19:10:50Z</created-at> <updated-at type="dateTime">2026-08-31T19:10:50Z</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>CC(C)NC1=C2C(=C(C=C1)NC3=CC=C(C=C3)OC4=C(C(=CC=C4)S(=O)(=O)O)CNC(=O)C=C)C(=O)C5=CC=CC=C5C2=O</moldb-smiles> <moldb-formula>C33H29N3O7S</moldb-formula> <moldb-inchi>InChI=1S/C33H29N3O7S/c1-4-29(37)34-18-24-27(10-7-11-28(24)44(40,41)42)43-21-14-12-20(13-15-21)36-26-17-16-25(35-19(2)3)30-31(26)33(39)23-9-6-5-8-22(23)32(30)38/h4-17,19,35-36H,1,18H2,2-3H3,(H,34,37)(H,40,41,42)</moldb-inchi> <moldb-inchikey>QBTXEADFSRZAQA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">611.1726215</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>6.3</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>CHEM348594</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>3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid</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>Anthracenes</klass> <subklass>Anthraquinones</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0302986</sync-id> <structure-inchikey>QBTXEADFSRZAQA-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000000000080000000000000000000000000014400000000008001004000100000002020000002a000000000800000000000000000000000100000000000000000000010008000000020000020000000002300000200000000000000000000010010000814000000000000000000000000000100040080800000004801000040000000800000000000000080000004000100000080000000000000000000000000000000000300080000002000000040000000080000000000080000000010000000000000400000040000000000000000000000001200000000020400000000000000800040000000000400000000000020000000000020002000</structure-fingerprint> 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������(�������(�������`�������`�������h��������(�������(�������h��������h��������(�������(������@(������@h�������@h�������@h�������@h�������@(�������(�������(����������������� ��h���h���h���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">2026-09-19T05:50:25Z</structure-indexed-at> </compound>