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

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069159

Structure

InChI Key WYSZDBDWXPAHDS-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C25H33NO/c1-2-3-4-5-6-7-8-9-10-11-20-27-25-18-16-24(17-19-25)23-14-12-22(21-26)13-15-23/h12-19H,2-11,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33N1O1
Molecular Weight 363.26
AlogP 7.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 33.02
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 57125-50-5
NORMAN SUSDAT
PubChem 92674
ChemSpider 83657.0
CONTENTS