100014 <common-name>Sodium hydrogen 6-(acetylmethylamino)-4-hydroxy-3-[(3-phosphonatophenyl)azo]naphthalene-2-sulphonate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>135853557</pubchem-id> <chemical-formula>C19H18N3O8PS</chemical-formula> <weight>479.4</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">2026-04-05T07:20:21Z</created-at> <updated-at type="dateTime">2026-08-29T14:26:01Z</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>[Na+].CC(=O)CNC1=CC2=C(O)C(N=NC3=CC(=CC=C3)P(O)(O)=O)=C(C=C2C=C1)S([O-])(=O)=O</moldb-smiles> <moldb-formula>C19H18N3O8PS</moldb-formula> <moldb-inchi>InChI=1/C19H18N3O8PS.Na.H2/c1-11(23)22(2)14-7-6-12-8-17(32(28,29)30)18(19(24)16(12)10-14)21-20-13-4-3-5-15(9-13)31(25,26)27;;/h3-10,24H,1-2H3,(H2,25,26,27)(H,28,29,30);;1H/q;2*+1/p-3</moldb-inchi> <moldb-inchikey>AIYGOWFIMPNYJA-UHFFFAOYSA-L</moldb-inchikey> <moldb-average-mass type="decimal">501.38</moldb-average-mass> <moldb-mono-mass type="decimal">479.0552222</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.7</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>CHEM095907</chemdb-id> <dsstox-id>DTXSID9071133</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00062975</susdat-id> <iupac>6-[acetyl(methyl)amino]-4-hydroxy-3-[(3-phosphonophenyl)diazenyl]naphthalene-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>Naphthalenes</klass> <subklass>Naphthalene sulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0153999</sync-id> <structure-inchikey>PZJXSBLPIYLKDY-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>800000000000000800000000008180300000000000000000000000000000000000020000000000800000000000000000000002000010000000000000000000000000002000000028000020000000001004080000000000000000010000100810000000100000000000201000000400000000000000400001000040000002800000000000000090000000000004040000000000000000000000040000000000040000080000000080000080000000090000400000000000060000000000002000000100000008400080000000000000000200000000000000000000020003000040000000000400000800000000040000000000000000</structure-fingerprint> 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��h���h���h���h���h����������������h���h���h���h���h������������ ����h���h���h�B������������ ����������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:39:03Z</structure-indexed-at> </compound>