46468 <common-name>2-[(3-aminophenyl)sulphonyl]ethanol</common-name> <description>2-[(3-aminophenyl)sulphonyl]ethanol belongs to the benzenesulfonyl compounds, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C8H11NO3S and an average molecular weight of 201.24 g/mol. It has been identified in one recorded source, specifically drinking water and water supply. The recorded exposure route for this substance is oral.</description> <cas>5246-57-1</cas> <pubchem-id>78905</pubchem-id> <chemical-formula>C8H11NO3S</chemical-formula> <weight>201.25</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">2016-06-03T13:10:26Z</created-at> <updated-at type="dateTime">2026-08-24T12:47:55Z</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>NC1=CC(=CC=C1)S(=O)(=O)CCO</moldb-smiles> <moldb-formula>C8H11NO3S</moldb-formula> <moldb-inchi>InChI=1S/C8H11NO3S/c9-7-2-1-3-8(6-7)13(11,12)5-4-10/h1-3,6,10H,4-5,9H2</moldb-inchi> <moldb-inchikey>ASASRSMRAPYLQI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">201.24</moldb-average-mass> <moldb-mono-mass type="decimal">201.045964392</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>71240</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>CHEM045363</chemdb-id> <dsstox-id>DTXSID4063741</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008050</stoff-ident-id> <susdat-id>NS00003891</susdat-id> <iupac>2-(3-aminophenyl)sulfonylethanol</iupac> <moldb-polar-surface-area>80.39</moldb-polar-surface-area> <moldb-refractivity>50.557700000000004</moldb-refractivity> <moldb-polarizability>19.820612460494317</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>14.88352678538213</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.377574713206349</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>-0.41</moldb-alogps-logp> <moldb-alogps-logs>-1.16</moldb-alogps-logs> <moldb-alogps-solubility>1.40e+01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzenesulfonyl compounds</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0133975</sync-id> <structure-inchikey>ASASRSMRAPYLQI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>1000000000000000800000000000000000000000000000000002000000000000000000000001000000020000000000000000000000000000004040008000000000000000000100000000000000000120000000000000000000000000000000040000010004000000000000100080000000000000000000002000000000000001000000000000808000000000000000001200000000000000000000000000000000000000000000000000080000000000000000004000080000000000000000000000000000000000000000000000000000000000000000000200000000000000000000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ���������������� ��� ���€���h�������@(������@h�������@(������@h�������@h�������@h�������� ������(�������(�������`�������`�������`�������� ��h���h���h���h���h��������� ��� � �������h�B���������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:13:32Z</structure-indexed-at> </compound>