96875 <common-name>Lithium 4-(2,3-dihydroxypropoxy)benzenesulphonate</common-name> <description>Lithium 4-(2,3-dihydroxypropoxy)benzenesulphonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C9H12O6S and an average molecular weight of 254.18 g/mol.</description> <cas nil="true"/> <pubchem-id>169391</pubchem-id> <chemical-formula>C9H12O6S</chemical-formula> <weight>248.25</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">2026-04-05T04:49:12Z</created-at> <updated-at type="dateTime">2026-08-25T11:14:00Z</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>[Li+].OCC(O)COC1=CC=C(C=C1)S([O-])(=O)=O</moldb-smiles> <moldb-formula>C9H12O6S</moldb-formula> <moldb-inchi>InChI=1/C9H12O6S.Li/c10-5-7(11)6-15-8-1-3-9(4-2-8)16(12,13)14;/h1-4,7,10-11H,5-6H2,(H,12,13,14);/q;+1/p-1</moldb-inchi> <moldb-inchikey>CEFAXJFSLXZVJN-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">254.18</moldb-average-mass> <moldb-mono-mass type="decimal">248.0354591</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>CHEM092768</chemdb-id> <dsstox-id>DTXSID70885523</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00059086</susdat-id> <iupac>4-(2,3-dihydroxypropoxy)benzenesulfonic 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>Benzene and substituted derivatives</klass> <subklass>Benzenesulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0122101</sync-id> <structure-inchikey>CEFAXJFSLXZVJN-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>40000000000000000000800002000200000000000000000000000002100000000000000000000001200000020000000000000000000000000800000020000000000200000000000000000000000000000020200000000100001200000000000000000000010001100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000040000000000000000080000000000000004080000080000000000000000000000000000000000000000000000000000000000000000000200000000000000000000000000000040000000000000000000000400400000000000000200</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAARAAAAEAAAAIABAyAKAAAAAQEIAGAAAAAB AQYAYAAAAAICBgBgAAAAAwEIAGAAAAABAQYAYAAAAAICCAAoAAAAAwIGQCgA AAADBAZAaAAAAAMDAQZAaAAAAAMDAQZAKAAAAAMEBkBoAAAAAwMBBkBoAAAA AwMBEAAgAAAABgggIgAAAP8BCAAoAAAAAwIIACgAAAADAgsBAgACAwADBAAD BQAFBgAGByAHCGgMCAloDAkKaAwKC2gMCwxoDAoNAA0OAA0PCAINEAgCDAdo DEIBAAAABgcMCwoJCBcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:37:17Z</structure-indexed-at> </compound>