Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TS0X8A7M5Y
EPA CompTox DTXSID3063833

Structure

InChI Key MCUPBIBNSTXCPQ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(C)(C)C
InChI
InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 2.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5396-38-3
NORMAN SUSDAT
FDA SRS TS0X8A7M5Y
PubChem 94750
ChemSpider 85489.0