Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JB3MDU4SL7
EPA CompTox DTXSID10197854

Structure

InChI Key PAIGLICXCCZBCJ-UHFFFAOYSA-N
Smiles CC1(C)CCc2c1cc(O)cc2
InChI
InChI=1S/C11H14O/c1-11(2)6-5-8-3-4-9(12)7-10(8)11/h3-4,7,12H,5-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O1
Molecular Weight 162.1
AlogP 2.62
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 4957-24-8
NORMAN SUSDAT
FDA SRS JB3MDU4SL7
PubChem 78660
ChemSpider 9833.0