<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5047</id>
  <title>T3D4988</title>
  <common-name>9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+)</common-name>
  <description>9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) is a food dye

9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) belongs to the family of Xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene ring joined to each other by a pyran ring.</description>
  <cas>14899-08-2</cas>
  <pubchem-id nil="true"/>
  <chemical-formula>C28H31N2O3</chemical-formula>
  <weight nil="true"/>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>The solubility of Rhodamine B in water is ~15 g/L.[8] However, the solubility in acetic acid solution (30 vol.%) is ~400 g/L. (Wikipedia)</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>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-10-14T21:20:17Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:27:01Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <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>CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(O)=O)=C2C=C1</moldb-smiles>
  <moldb-formula>C28H31N2O3</moldb-formula>
  <moldb-inchi>InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1</moldb-inchi>
  <moldb-inchikey>InChIKey=CVAVMIODJQHEEH-UHFFFAOYSA-O</moldb-inchikey>
  <moldb-average-mass type="decimal">443.5568</moldb-average-mass>
  <moldb-mono-mass type="decimal">443.232919288</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state nil="true"/>
  <logp nil="true"/>
  <hmdb-id>HMDB31786</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <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"/>
</compound>
