45960 <common-name>3-((4-(bis(2-hydroxyethyl)amino)-2-nitrophenyl)amino)-1-propanol</common-name> <description nil="true"/> <cas>104226-19-9</cas> <pubchem-id>13907760</pubchem-id> <chemical-formula>C13H21N3O5</chemical-formula> <weight>299.32</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">2016-06-03T12:37:49Z</created-at> <updated-at type="dateTime">2026-08-19T02:24:18Z</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>OCCCNC1=C(C=C(C=C1)N(CCO)CCO)N(=O)=O</moldb-smiles> <moldb-formula>C13H21N3O5</moldb-formula> <moldb-inchi>InChI=1S/C13H21N3O5/c17-7-1-4-14-12-3-2-11(10-13(12)16(20)21)15(5-8-18)6-9-19/h2-3,10,14,17-19H,1,4-9H2</moldb-inchi> <moldb-inchikey>YHSOWKGIYXECIF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">299.327</moldb-average-mass> <moldb-mono-mass type="decimal">299.148120788</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>11232305</chemspider-id> <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>CHEM044855</chemdb-id> <dsstox-id>DTXSID60146352</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006897</stoff-ident-id> <susdat-id>NS00009231</susdat-id> <iupac>3-[4-[bis(2-hydroxyethyl)amino]-2-nitroanilino]propan-1-ol</iupac> <moldb-polar-surface-area>121.78</moldb-polar-surface-area> <moldb-refractivity>81.7474</moldb-refractivity> <moldb-polarizability>31.118180673519184</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>15.191255061041087</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.4544310946996521</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.79</moldb-alogps-logp> <moldb-alogps-logs>-2.09</moldb-alogps-logs> <moldb-alogps-solubility>2.42e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Nitrobenzenes</subklass> <paper-count type="integer" nil="true"/> </compound>