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<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 an endogenous organic compound with the formula C28H31N2O3 and an average molecular weight of 443.56 g/mol. 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+) belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. It is categorized under the superclass of organoheterocyclic compounds. This substance has been found in or released from two recorded sources: household cleaning and consumer products, specifically soap detergents, and electrical and electronic equipment, specifically discharge lamps.</description>
  <cas>14899-08-2</cas>
  <pubchem-id>6695</pubchem-id>
  <chemical-formula>C28H31N2O3</chemical-formula>
  <weight>443.6</weight>
  <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">2026-08-22T08:21:14Z</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=C(C=C1)C(C1=CC=CC=C1C(O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC</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>CVAVMIODJQHEEH-UHFFFAOYSA-O</moldb-inchikey>
  <moldb-average-mass type="decimal">443.5573</moldb-average-mass>
  <moldb-mono-mass type="decimal">443.233467868</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state nil="true"/>
  <logp>4.4</logp>
  <hmdb-id>HMDB31786</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>17215787</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>CHEM003942</chemdb-id>
  <dsstox-id>DTXSID3025918</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00019871</susdat-id>
  <iupac>[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium</iupac>
  <moldb-polar-surface-area>52.78</moldb-polar-surface-area>
  <moldb-refractivity>157.9201</moldb-refractivity>
  <moldb-polarizability>51.4643601795593</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>4</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>3.497490744832413</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>4.343600091040459</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>4</moldb-number-of-rings>
  <moldb-alogps-logp>5.95</moldb-alogps-logp>
  <moldb-alogps-logs>-5.13</moldb-alogps-logs>
  <moldb-alogps-solubility>3.53e-03 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Benzopyrans</klass>
  <subklass>1-benzopyrans</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0045251</sync-id>
  <structure-inchikey>CVAVMIODJQHEEH-UHFFFAOYSA-O</structure-inchikey>
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:39Z</structure-indexed-at>
</compound>
