Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6074960

Structure

InChI Key LXPWGAZYJHUWPM-UHFFFAOYSA-N
Smiles CC(C)Cc1ccc(C=O)cc1
InChI
InChI=1S/C11H14O/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,8-9H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O1
Molecular Weight 162.1
AlogP 2.7
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 40150-98-9
NORMAN SUSDAT
PubChem 577537
ChemSpider 227767.0