<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4742</id>
  <title>T3D4687</title>
  <common-name>C.I. Solvent Red 80</common-name>
  <description>Colourant for orange skins. Allowed on fruit which is not to be processed. Use prohibited in orange peel for human consumption.</description>
  <cas>6358-53-8</cas>
  <pubchem-id nil="true"/>
  <chemical-formula>C18H16N2O3</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>156 °C</melting-point>
  <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></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T02:04:58Z</created-at>
  <updated-at type="dateTime">2026-04-03T08:12:42Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C19214</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>COC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(OC)C=C1</moldb-smiles>
  <moldb-formula>C18H16N2O3</moldb-formula>
  <moldb-inchi>InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3/b20-19+</moldb-inchi>
  <moldb-inchikey>GJUABKCEXOMRPQ-FMQUCBEESA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">308.3312</moldb-average-mass>
  <moldb-mono-mass type="decimal">308.116092388</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB37521</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>16735746</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>CHEM003645</chemdb-id>
  <dsstox-id>DTXSID6024838</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00020681</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>63.41000000000001</moldb-polar-surface-area>
  <moldb-refractivity>91.73450000000003</moldb-refractivity>
  <moldb-polarizability>32.778184426997605</moldb-polarizability>
  <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count>
  <moldb-acceptor-count>5</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>11.83072887214484</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-1.5910493369232892</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>4.93</moldb-alogps-logp>
  <moldb-alogps-logs>-4.67</moldb-alogps-logs>
  <moldb-alogps-solubility>6.59e-03 g/l</moldb-alogps-solubility>
</compound>
