<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4201</id>
  <title>T3D4147</title>
  <common-name>Isodomoic acid A</common-name>
  <description>Isodomoic acid A is a solid compound with the chemical formula C15H21NO6 and an average molecular weight of 311.33 g/mol. Isodomoic acid A belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This exogenous substance is found in or released from 13 recorded sources across multiple sectors. These sources include electrical and electronic equipment, specifically cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also associated with synthetic textiles, carpets, and rugs within the textiles, leather and furnishings sector.

Additional recorded sources include food packaging in the food, food processing and cookware sector, as well as medical devices in the healthcare, pharmaceuticals and veterinary products sector. Within the energy, oil and gas and industrial manufacturing and chemical processing sectors, it is found in lubricants. One further sector is also recorded. Recorded exposure routes for isodomoic acid A include inhalation, oral, and touch.</description>
  <cas>101899-44-9</cas>
  <pubchem-id>6442601</pubchem-id>
  <chemical-formula>C15H21NO6</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>sodomoic acids A is a neurotoxin from shellfish.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:43:26Z</created-at>
  <updated-at type="dateTime">2026-05-21T00:20:16Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C20027</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(C\C([H])=C(\C)[C@@]1([H])CN[C@]([H])(C(O)=O)[C@@]1([H])CC(O)=O)=C(\C)C(O)=O</moldb-smiles>
  <moldb-formula>C15H21NO6</moldb-formula>
  <moldb-inchi>InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/m0/s1</moldb-inchi>
  <moldb-inchikey>DDAJBUQQWFXHDM-UUYKTWPLSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">311.3303</moldb-average-mass>
  <moldb-mono-mass type="decimal">311.136887409</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>4946671</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>CHEM003107</chemdb-id>
  <dsstox-id>DTXSID60880087</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075605</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>123.93000000000002</moldb-polar-surface-area>
  <moldb-refractivity>78.79329999999999</moldb-refractivity>
  <moldb-polarizability>30.65358549336858</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>4</moldb-donor-count>
  <moldb-pka-strongest-acidic>1.6824265214651746</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>11.590813493552101</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-2</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>-0.21</moldb-alogps-logp>
  <moldb-alogps-logs>-2.59</moldb-alogps-logs>
  <moldb-alogps-solubility>7.99e-01 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Carboxylic acids and derivatives</klass>
  <subklass>Amino acids, peptides, and analogues</subklass>
  <paper-count type="integer">15</paper-count>
  <sync-id>CED0032029</sync-id>
  <structure-inchikey>DDAJBUQQWFXHDM-UUYKTWPLSA-N</structure-inchikey>
  <structure-fingerprint>800000080000400000010000000000004000000000000000000400000000000000000000001004000000000000020000020100000000010000000000000000000000000000000020000000000200000000800000000000000000010000400000000000000000000400020000000000000000000800500800000040000000000100200000800000000000000000000000000002000000000000000000000000000000000000000000010000000000000000001000000000000000000000000000000000000000000000000000000000402000000000000400000000004000000040000000000400000000400000000000000000000100</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���8��������`�������8��������(�������`������ 4��������`�������`������ 4��������(�������h��������(������ 4��������`�������(�������h��������(�������(�������`�������(�������h��������(����������������
����������������������	�	
 	�(���������� ��(���*����������� �� ��(����B��������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:01:07Z</structure-indexed-at>
</compound>
