Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067962

Structure

InChI Key JEWCXPGDBLFXNE-UHFFFAOYSA-N
Smiles CCC(C)(C)c1cc(c(OCCCC#N)cc1)C(C)(C)CC
InChI
InChI=1S/C20H31NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,14H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H31N1O1
Molecular Weight 301.24
AlogP 5.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 33.02
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 36268-65-2
NORMAN SUSDAT
PubChem 118935
ChemSpider 106279.0