46014 <common-name>4-[4-chloro-6-(4-methyl-2-sulfophenylamino)-1,3,5-triazin-2-ylamino]-6-(4,5-dimethyl-2-sulfophenylazo)-5-hydroxynaphthalene-2,7-disulfonate</common-name> <description>4-[4-chloro-6-(4-methyl-2-sulfophenylamino)-1,3,5-triazin-2-ylamino]-6-(4,5-dimethyl-2-sulfophenylazo)-5-hydroxynaphthalene-2,7-disulfonate belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. It is a benzenoid with the formula C28H24ClN7O13S4. With an average molecular weight of 830.23 g/mol, 4-[4-chloro-6-(4-methyl-2-sulfophenylamino)-1,3,5-triazin-2-ylamino]-6-(4,5-dimethyl-2-sulfophenylazo)-5-hydroxynaphthalene-2,7-disulfonate is a heavy molecule.</description> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C28H24ClN7O13S4</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">2016-06-03T12:40:44Z</created-at> <updated-at type="dateTime">2026-03-26T22:51:00Z</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>CC1=CC(=C(C=C1)N=C1NC(NC(Cl)=N1)=NC1=C2C(O)=C(\N=N\C3=C(C=C(C)C(C)=C3)S(O)(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</moldb-smiles> <moldb-formula>C28H24ClN7O13S4</moldb-formula> <moldb-inchi>InChI=1S/C28H24ClN7O13S4/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+</moldb-inchi> <moldb-inchikey>LWZDHUFESVTWHS-ULDVOPSXSA-N</moldb-inchikey> <moldb-average-mass type="decimal">830.23</moldb-average-mass> <moldb-mono-mass type="decimal">829.0003463</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>CHEM044909</chemdb-id> <dsstox-id>DTXSID90721676</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006965</stoff-ident-id> <susdat-id>NS00004793</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>323.57</moldb-polar-surface-area> <moldb-refractivity>196.67610000000013</moldb-refractivity> <moldb-polarizability>78.16170205172007</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>20</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>-3.271847863651364</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.5273515012034692</moldb-pka-strongest-basic> <moldb-physiological-charge>-5</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>-0.62</moldb-alogps-logp> <moldb-alogps-logs>-4.69</moldb-alogps-logs> <moldb-alogps-solubility>1.68e-02 g/l</moldb-alogps-solubility> <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>CED0161607</sync-id> <structure-inchikey>LWZDHUFESVTWHS-ULDVOPSXSA-N</structure-inchikey> 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