<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">104302</id>
  <title nil="true"/>
  <common-name>2-Phenylamino-Ethanesulfonic Acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>446854</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">2026-04-05T11:31:45Z</created-at>
  <updated-at type="dateTime">2026-08-24T12:47:38Z</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>DB02283</drugbank-id>
  <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>OS(=O)(=O)CCNC1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C8H11NO3S</moldb-formula>
  <moldb-inchi>InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)</moldb-inchi>
  <moldb-inchikey>IAVHKMVGTPXJIC-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">201.24</moldb-average-mass>
  <moldb-mono-mass type="decimal">201.0459642</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>0.9</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>CHEM100195</chemdb-id>
  <dsstox-id>DTXSID80332235</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00068994</susdat-id>
  <iupac>2-anilinoethanesulfonic 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>Organic nitrogen compounds</superklass>
  <klass>Organonitrogen compounds</klass>
  <subklass>Amines</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0123536</sync-id>
  <structure-inchikey>IAVHKMVGTPXJIC-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>20000800000000000000000000000000100000000000000000000000000000020000000020000000004000000000000000000000040000000000000000000000000008000000000000020001000000001000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000804000000000000080000000000100000000000000000000000000000000000000000000080000000080000000000000080000000000000000000000000000000000000000000000008000000000000000000200000000000000000000000000000040000000000000800000000000000002000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������������€���`������� ������(�������(�������`�������`�������h�������@(������@h�������@h�������@h�������@h�������@h����������������������������� ��h��	h�	
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	�����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:41:26Z</structure-indexed-at>
</compound>
