93252 <common-name>Ammonium hydrogen 2-sulphinatobenzoate</common-name> <description>Ammonium hydrogen 2-sulphinatobenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the chemical formula C7H6O4S and an average molecular weight of 203.21 g/mol. It is further classified under the superclass of benzenoids.</description> <cas>13165-80-5</cas> <pubchem-id>301480</pubchem-id> <chemical-formula>C7H6O4S</chemical-formula> <weight>186.19</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">2026-04-05T02:01:51Z</created-at> <updated-at type="dateTime">2026-08-24T06:08:37Z</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>[H+].[NH4+].[O-]C(=O)C1=CC=CC=C1S([O-])=O</moldb-smiles> <moldb-formula>C7H6O4S</moldb-formula> <moldb-inchi>InChI=1/C7H6O4S.H3N/c8-7(9)5-3-1-2-4-6(5)12(10)11;/h1-4H,(H,8,9)(H,10,11);1H3/p-1</moldb-inchi> <moldb-inchikey>HBWKVUZPYGVAIT-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">203.21</moldb-average-mass> <moldb-mono-mass type="decimal">185.9986797</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.6</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>CHEM089145</chemdb-id> <dsstox-id>DTXSID00205139</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00054797</susdat-id> <iupac>2-sulfinobenzoic 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>Benzoic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0103654</sync-id> <structure-inchikey>HBWKVUZPYGVAIT-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2000000000000000000000000000000000001000000000000000000000000000000000000000000000100020000020400000000000001000000000008000000000010000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000008100000020000000004000000000000000000002000000080000000000000001000000000000000008000000000000800000000000000000000000000000000000000000000200000000000000000000000000080040000000000400000000100000000100000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADAAAAIABASAKAAAAAQEHIDIAAAAB BAQIICoAAAD/AwEGACgAAAADBAgAKAAAAAMCBkAoAAAAAwQGQGgAAAADAwEG QGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBBAAIAAAAAQIICIA AAD/AQgAKAAAAAMCCwIDIAMEKAIDBSAFBmgMBgdoDAcIaAwICWgMCQpoDAoL AAsMAAsNCAIKBWgMQgEAAAAGBQoJCAcGFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:35:03Z</structure-indexed-at> </compound>