44310 <common-name>Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate</common-name> <description nil="true"/> <cas>179688-26-7</cas> <pubchem-id>11186961</pubchem-id> <chemical-formula>C15H21NO8</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">2016-06-03T10:41:57Z</created-at> <updated-at type="dateTime">2026-03-26T19:27:47Z</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>CCOC(=O)C1=CC(OCCOC)=C(OCCOC)C=C1N(=O)=O</moldb-smiles> <moldb-formula>C15H21NO8</moldb-formula> <moldb-inchi>InChI=1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3</moldb-inchi> <moldb-inchikey>VOHOFZNVWZWVMA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">343.332</moldb-average-mass> <moldb-mono-mass type="decimal">343.12671664</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9362045</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>CHEM043205</chemdb-id> <dsstox-id>DTXSID30458151</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002059</stoff-ident-id> <susdat-id>NS00001156</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>109.04000000000002</moldb-polar-surface-area> <moldb-refractivity>85.17</moldb-refractivity> <moldb-polarizability>34.75070088344249</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-3.756809847093755</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.98</moldb-alogps-logp> <moldb-alogps-logs>-4.30</moldb-alogps-logs> <moldb-alogps-solubility>1.70e-02 g/l</moldb-alogps-solubility> </compound>