<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4199</id>
  <title>T3D4145</title>
  <common-name>Decarbamoylgonyautoxin 1</common-name>
  <description>Decarbamoylgonyautoxin 1 is an exogenous organic compound with the formula C9H16N6O8S and an average molecular weight of 368.32 g/mol. It exists as a solid at room temperature. Decarbamoylgonyautoxin 1 belongs to the saxitoxins, gonyautoxins, and derivatives, a class of phenylpropanoids and polyketides within the organic compounds.

The compound is found in or released from 13 recorded sources across several sectors. These include Electrical &amp; Electronic Equipment, specifically cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also found in synthetic textiles, carpets, and rugs within the textiles, leather &amp; furnishings sector, as well as food packaging in the food, food processing &amp; cookware sector. Additionally, it is associated with medical devices in the healthcare, pharmaceuticals &amp; veterinary products sector, and lubricants used in both energy, oil &amp; gas and industrial manufacturing &amp; chemical processing, along with one other sector. Recorded exposure routes for the substance include inhalation, oral, and touch.</description>
  <cas>122075-86-9</cas>
  <pubchem-id>3035199</pubchem-id>
  <chemical-formula>C9H16N6O8S</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Decarbamoylgonyautoxin I is a paralytic marine toxin found in various shellfish. Ingestion of gonyautoxins such as Decarbamoylgonyautoxin I causes paresthesia (numbness), paralysis, and in extreme cases, respiratory arrest.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:41:38Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:19:48Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20022</kegg-compound-id>
  <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][C@]1(CN2C(=N)N(O)[C@@]([H])(CO)[C@]3([H])NC(=N)N[C@]23C1(O)O)OS(O)(=O)=O</moldb-smiles>
  <moldb-formula>C9H16N6O8S</moldb-formula>
  <moldb-inchi>InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4+,5-,8-/m0/s1</moldb-inchi>
  <moldb-inchikey>AXKNFGCPJPRVCA-WVBYAZCYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">368.324</moldb-average-mass>
  <moldb-mono-mass type="decimal">368.075032208</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>30790887</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003105</chemdb-id>
  <dsstox-id>DTXSID30880099</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075597</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>222.75999999999996</moldb-polar-surface-area>
  <moldb-refractivity>93.86129999999997</moldb-refractivity>
  <moldb-polarizability>31.231231876180733</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>13</moldb-acceptor-count>
  <moldb-donor-count>9</moldb-donor-count>
  <moldb-pka-strongest-acidic>-1.8857986999277445</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>10.14857077882787</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>-2.33</moldb-alogps-logp>
  <moldb-alogps-logs>-1.91</moldb-alogps-logs>
  <moldb-alogps-solubility>4.57e+00 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Phenylpropanoids and polyketides</superklass>
  <klass>Saxitoxins, gonyautoxins, and derivatives</klass>
  <subklass nil="true"/>
  <paper-count type="integer">24</paper-count>
  <sync-id>CED0028482</sync-id>
  <structure-inchikey>AXKNFGCPJPRVCA-WVBYAZCYSA-N</structure-inchikey>
  <structure-fingerprint>400010000080000000000000040000000000000000000200000040000000200c040000000000020000000000000000000000000800000000000000000000000000000000008000000100800020000000000100000000001000000000000000010000000000000000000800000000020100000000000001000000100404400008000000400000200012000020000000000000000000000000000000000000000000000000000000080000000000000040000000080000000008000000000100000000000000000000000200000000100000400000000000004000004100000000000102000000000000000000040000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€�� 4��������`�������(�������(�������h��������(�������`������ 4��������`�������`������ 4��������h��������(�������h��������h������� $������� ������`�������`������� ������ ������`�������(�������(�������������� ��(��� ����������	��
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:07Z</structure-indexed-at>
</compound>
