Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 961OS0H98U
EPA CompTox DTXSID9065102

Structure

InChI Key AGARRLZBNOJWLG-UHFFFAOYSA-N
Smiles CCCCOc1ccc(C)cc1
InChI
InChI=1S/C11H16O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 3.17
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 10519-06-9
NORMAN SUSDAT
FDA SRS 961OS0H98U
PubChem 66337
ChemSpider 59715.0