98748 <common-name>Sodium 1-butyl 10-hydroxy-9-sulphonatooctadecanoate</common-name> <description>Sodium 1-butyl 10-hydroxy-9-sulphonatooctadecanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the formula C22H44O6S and an average molecular weight of 458.63 g/mol.</description> <cas nil="true"/> <pubchem-id>109447</pubchem-id> <chemical-formula>C22H44O6S</chemical-formula> <weight>436.6</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">2026-04-05T06:21:00Z</created-at> <updated-at type="dateTime">2026-08-30T15:22:10Z</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+].CCCCCCCCC(O)C(CCCCCCCC([O-])=O)S(=O)(=O)OCCCC</moldb-smiles> <moldb-formula>C22H44O6S</moldb-formula> <moldb-inchi>InChI=1/C22H44O6S.Na/c1-3-5-7-8-10-13-16-20(23)21(29(25,26)27)17-14-11-9-12-15-18-22(24)28-19-6-4-2;/h20-21,23H,3-19H2,1-2H3,(H,25,26,27);/q;+1/p-1</moldb-inchi> <moldb-inchikey>FOFVFERIDNIUBU-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">458.63</moldb-average-mass> <moldb-mono-mass type="decimal">436.2858601</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>6.3</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>CHEM094641</chemdb-id> <dsstox-id>DTXSID10887445</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00061368</susdat-id> <iupac>1-butoxy-10-hydroxy-1-oxooctadecane-9-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>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0160597</sync-id> <structure-inchikey>KZEGZOPIQIQFED-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>40040000000000000000801000000000000000000040000000000000100000000000000002000020000000020000000000000000000000000000000000000000000000000000000000010000000000000020000000000100001200011000000000004020010000000000008000001080000000000000000000000000000000000000000040000000000010000080010000000000000000040020000000001000100000000000000000000000000000000000000008000000080000000000000000020008000000000000000000002000000000000000000000000000004000000000000000020000000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€�� �������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������`�������(������ *���ÿ����(������� ������(�������(������� ������`�������`�������`�������`���������������������������� � � ������ � ������������������� ��(���������������������������B��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:38:21Z</structure-indexed-at> </compound>