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<compound>
  <id type="integer">4195</id>
  <title>T3D4141</title>
  <common-name>Hemibrevetoxin B</common-name>
  <description>Hemibrevetoxin B is an exogenous organic compound with the chemical formula C28H42O7 and an average molecular weight of 490.63 g/mol. At room temperature, this substance exists as a solid. Hemibrevetoxin B belongs to the oxepanes, a class of organoheterocyclic compounds within the organic compounds.

The compound is found in or released from 13 recorded sources across several sectors. In the energy, oil &amp; gas and industrial manufacturing &amp; chemical processing sectors, it is associated with lubricants. Within the healthcare, pharmaceuticals &amp; veterinary products sector, it is found in medical devices, while food packaging is the source within the food, food processing &amp; cookware sector. It is also present in textiles, leather &amp; furnishings, specifically in carpets, rugs, and synthetic textiles. Additionally, it is found in electrical &amp; electronic equipment, including batteries, capacitors, printed circuit boards, wires and cables, cell phones, and one other source. One additional sector is also recorded. Recorded exposure routes for the compound include oral, inhalation, and touch.</description>
  <cas>122271-91-4</cas>
  <pubchem-id>6442821</pubchem-id>
  <chemical-formula>C28H42O7</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>Hemibrevetoxin B belongs to a structurally unique family of marine neurotoxins isolated from the dinoflagellate Gymnodinium breve.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:40:27Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:20:24Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20016</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(CC[C@@]1([H])O[C@@]2([H])CC[C@@]3(C)O[C@@]4([H])[C@@]([H])(O)C[C@@]([H])(CC(=C)C=O)O[C@]4([H])C[C@]3([H])O[C@]2([H])CC[C@]1(C)O)=C(/[H])C=C</moldb-smiles>
  <moldb-formula>C28H42O7</moldb-formula>
  <moldb-inchi>InChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1</moldb-inchi>
  <moldb-inchikey>HINDCSLBLBWIIV-HWFPZXRZSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">490.6289</moldb-average-mass>
  <moldb-mono-mass type="decimal">490.293053698</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4946882</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>CHEM003101</chemdb-id>
  <dsstox-id>DTXSID70880093</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075607</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>94.45000000000002</moldb-polar-surface-area>
  <moldb-refractivity>133.40959999999993</moldb-refractivity>
  <moldb-polarizability>55.41083752198597</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>13.73996985519597</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.2136923388149254</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>4</moldb-number-of-rings>
  <moldb-alogps-logp>3.50</moldb-alogps-logp>
  <moldb-alogps-logs>-4.28</moldb-alogps-logs>
  <moldb-alogps-solubility>2.57e-02 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Oxepanes</klass>
  <subklass nil="true"/>
  <paper-count type="integer">16</paper-count>
  <sync-id>CED0023682</sync-id>
  <structure-inchikey>HINDCSLBLBWIIV-HWFPZXRZSA-N</structure-inchikey>
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:07Z</structure-indexed-at>
</compound>
