EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:63949 - 2,3-bis(4-hydroxyphenyl)propionitrile

ChEBI IDCHEBI:63949
ChEBI Name2,3-bis(4-hydroxyphenyl)propionitrile
Stars
DefinitionA nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor β (ERβ).
Last Modified24 February 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC15H13NO2
Net Charge0
Average Mass239.274
Monoisotopic Mass239.09463
SMILESN#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
InChIKeyGHZHWDWADLAOIQ-UHFFFAOYSA-N
Roles Classification
Biological Role:
estrogen receptor agonist  An agonist at the estrogen receptor.
ChEBI Ontology
Outgoing Relation(s)
2,3-bis(4-hydroxyphenyl)propionitrile (CHEBI:63949) has role estrogen receptor agonist (CHEBI:63951)
2,3-bis(4-hydroxyphenyl)propionitrile (CHEBI:63949) is a nitrile (CHEBI:18379)
2,3-bis(4-hydroxyphenyl)propionitrile (CHEBI:63949) is a phenols (CHEBI:33853)
IUPAC Name 
2,3-bis(4-hydroxyphenyl)propanenitrile
Synonyms  Source
2,3-bis(4-hydroxyphenyl)-propionitrileChEBI
2,3-bis(p-hydroxyphenyl)propionitrileChemIDplus
Manual XrefsDatabases
LSM-1423LINCS
Registry NumbersSources
Reaxys:3337109Reaxys
CAS:1428-67-7ChemIDplus
Citations