<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3975</id>
  <title>T3D3920</title>
  <common-name>S-Bioallethrin</common-name>
  <description>Bioallethrin is a brand name for an ectoparasiticide. It consists of two of the eight stereosiomers of allethrin I in an approximate ratio of 1:1. Esbioallethrin or S-bioallethrin s the pure S-form of the pesticide. Bioallethrin  is subject to extensive hydrolytic and oxidative degeneration by the mammalian metabolism, leading to a complex series of metabolites partially conjugated and finally eliminated in the urine.</description>
  <cas>28434-00-6</cas>
  <pubchem-id>62829</pubchem-id>
  <chemical-formula>C19H26O3</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <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 nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2013-04-25T07:56:54Z</created-at>
  <updated-at type="dateTime">2026-04-05T10:18:49Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>39115</chebi-id>
  <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>CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C</moldb-smiles>
  <moldb-formula>C19H26O3</moldb-formula>
  <moldb-inchi>InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1</moldb-inchi>
  <moldb-inchikey>ZCVAOQKBXKSDMS-PVAVHDDUSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">302.4079</moldb-average-mass>
  <moldb-mono-mass type="decimal">302.188194698</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1887350</chembl-id>
  <chemspider-id>56563</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>CHEM002881</chemdb-id>
  <dsstox-id>DTXSID2039336</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00066784</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>43.370000000000005</moldb-polar-surface-area>
  <moldb-refractivity>88.71</moldb-refractivity>
  <moldb-polarizability>34.8372797076851</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>18.088175488996406</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-5.948486023212152</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>3.58</moldb-alogps-logp>
  <moldb-alogps-logs>-4.18</moldb-alogps-logs>
  <moldb-alogps-solubility>2.00e-02 g/l</moldb-alogps-solubility>
</compound>
