Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J85U4SDI1I
EPA CompTox DTXSID9041819

Structure

InChI Key YWJHQHJWHJRTAB-UHFFFAOYSA-N
Smiles COC(C)(C)C1CCC(=CC1)C
InChI
InChI=1S/C11H20O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O1
Molecular Weight 168.15
AlogP 3.16
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 14576-08-0
NORMAN SUSDAT
FDA SRS J85U4SDI1I
PubChem 85755
ChemSpider 77346.0