[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(OCTYLOXY)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068748

Structure

InChI Key GPGGNNIMKOVSAG-UHFFFAOYSA-N
Smiles CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25N1O1
Molecular Weight 307.19
AlogP 5.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 33.02
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 52364-73-5
NORMAN SUSDAT
PubChem 104173
ChemSpider 94049.0
CONTENTS