Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00941388

Structure

InChI Key CZWSBAFIAZKCRV-UHFFFAOYSA-N
Smiles O=C1C(=CC(O)CC1(C)C)C
InChI
InChI=1/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7,10H,5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O2
Molecular Weight 154.1
AlogP 1.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19620-37-2
NORMAN SUSDAT
PubChem 89193