<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4102</id>
  <title>T3D4048</title>
  <common-name>Decarbamoylsaxitoxin</common-name>
  <description>Decarbamoylsaxitoxin is isolated from various shellfish.</description>
  <cas>58911-04-9</cas>
  <pubchem-id>14917396</pubchem-id>
  <chemical-formula>C9H16N6O3</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>Decarbamoylsaxitoxin is isolated from various shellfish.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T04:57:26Z</created-at>
  <updated-at type="dateTime">2026-05-20T20:03:54Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20021</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>OCC1NC(=N)N2CCC(O)(O)C22NC(=N)NC12</moldb-smiles>
  <moldb-formula>C9H16N6O3</moldb-formula>
  <moldb-inchi>InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)</moldb-inchi>
  <moldb-inchikey>VRRIYZJUSNMZMP-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">256.2617</moldb-average-mass>
  <moldb-mono-mass type="decimal">256.128388408</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB38319</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>28574223</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>CHEM003008</chemdb-id>
  <dsstox-id>DTXSID70207660</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00003800</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>147.72</moldb-polar-surface-area>
  <moldb-refractivity>80.5942</moldb-refractivity>
  <moldb-polarizability>24.220298444270213</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>9</moldb-acceptor-count>
  <moldb-donor-count>8</moldb-donor-count>
  <moldb-pka-strongest-acidic>11.028688115323341</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>10.50018506680362</moldb-pka-strongest-basic>
  <moldb-physiological-charge>2</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>-2.35</moldb-alogps-logp>
  <moldb-alogps-logs>-1.75</moldb-alogps-logs>
  <moldb-alogps-solubility>4.51e+00 g/l</moldb-alogps-solubility>
</compound>
