Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40178070

Structure

InChI Key LNFVQIGQENWZQN-UHFFFAOYSA-N
Smiles CC(C)c1ccc(O)cc1O
InChI
InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2
Molecular Weight 152.08
AlogP 2.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 23504-03-2
NORMAN SUSDAT
PubChem 90135
ChemSpider 81369.0