Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RVG6AEG5R8
EPA CompTox DTXSID40197640

Structure

InChI Key JOISCPZYGOECQA-UHFFFAOYSA-N
Smiles Cc1cc(cc(O)c1)C(C)(C)C
InChI
InChI=1S/C11H16O/c1-8-5-9(11(2,3)4)7-10(12)6-8/h5-7,12H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 3.0
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 4892-31-3
NORMAN SUSDAT
FDA SRS RVG6AEG5R8
PubChem 78604
ChemSpider 70961.0