<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4199</id>
  <title>T3D4145</title>
  <common-name>Decarbamoylgonyautoxin 1</common-name>
  <description>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.</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>
</compound>
