93736 <common-name>3,6-Diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride</common-name> <description>3,6-Diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This organoheterocyclic compound has the chemical formula C21H17N2O3 and an average molecular weight of 380.83 g/mol.</description> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C21H17N2O3</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">2026-04-05T02:17:47Z</created-at> <updated-at type="dateTime">2026-04-05T02:17:47Z</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>[Cl-].COC(=O)C1=CC=CC=C1C1=C2C=CC(N)=CC2=[O+]C2=C1C=CC(N)=C2</moldb-smiles> <moldb-formula>C21H17N2O3</moldb-formula> <moldb-inchi>InChI=1/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1</moldb-inchi> <moldb-inchikey>TUFFYSFVSYUHPA-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">380.83</moldb-average-mass> <moldb-mono-mass type="decimal">345.1239174</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM089629</chemdb-id> <dsstox-id>DTXSID00886503</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00055379</susdat-id> <iupac nil="true"/> <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>Organoheterocyclic compounds</superklass> <klass>Benzopyrans</klass> <subklass>1-benzopyrans</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0090318</sync-id> <structure-inchikey>TUFFYSFVSYUHPA-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>8040000000000000000000000000000000000000000000000000008000000000000000000000000000000000000000000000000000000000000000000000000120000000000100020000000000000000000001010000000040000000100080002000000080000000000080000000000000000040000100800000000000000080409000040100000000000000000000000020000000000200040000880000000000000401004000000000000000000000000000000000000000000000000000000000000000000004001200000000000000000000000000002040000000000400000000000000000100000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€�� ����ÿ��`�������(�������(�������(������@(������@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���h���h���h�B������ ���� �����������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:35:20Z</structure-indexed-at> </compound>