346557 <common-name>8-(4-tert-butyl-2-sulfoanilino)-1-hydroxy-9,10-dioxo-5-(propan-2-ylamino)anthracene-2-sulfonic acid</common-name> <description>8-(4-tert-butyl-2-sulfoanilino)-1-hydroxy-9,10-dioxo-5-(propan-2-ylamino)anthracene-2-sulfonic acid has the chemical formula C27H28N2O9S2. With an average molecular weight of 588.70 g/mol, 8-(4-tert-butyl-2-sulfoanilino)-1-hydroxy-9,10-dioxo-5-(propan-2-ylamino)anthracene-2-sulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>175182</pubchem-id> <chemical-formula>C27H28N2O9S2</chemical-formula> <weight>588.7</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">2026-08-31T10:02:57Z</created-at> <updated-at type="dateTime">2026-08-31T10:02:57Z</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=C(C=C(C=C3)C(C)(C)C)S(=O)(=O)O)C(=O)C4=C(C2=O)C=CC(=C4O)S(=O)(=O)O</moldb-smiles> <moldb-formula>C27H28N2O9S2</moldb-formula> <moldb-inchi>InChI=1S/C27H28N2O9S2/c1-13(2)28-17-9-10-18(29-16-8-6-14(27(3,4)5)12-20(16)40(36,37)38)23-22(17)24(30)15-7-11-19(39(33,34)35)25(31)21(15)26(23)32/h6-13,28-29,31H,1-5H3,(H,33,34,35)(H,36,37,38)</moldb-inchi> <moldb-inchikey>LCMVPKZXWSIOGJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">588.1236228</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.7</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>CHEM342450</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>8-(4-tert-butyl-2-sulfoanilino)-1-hydroxy-9,10-dioxo-5-(propan-2-ylamino)anthracene-2-sulfonic 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>CED0296910</sync-id> <structure-inchikey>LCMVPKZXWSIOGJ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000040000000000000000000200000000000000000000020000000000000004000100020002000000002a000000000800000000000000000000000100800000100001000000000108000000020008021000000802000000000000000000004000000010000000800000000100000000000000000000000040000000000004800000040000000000000000000000080000000000000000080080000000000000000000000001000000000080000000040000000000000080100000000000000000010000000002000000000000000400000000000000002001200000000020000000000000000800040000000000000000000000000000000000000000000</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��� ��(���h�� h� !h�!"h�"# !$�$%��$&��$'� �h��� ��h�"�h�B������ ������ ������������� !"������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:45:16Z</structure-indexed-at> </compound>