Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F805RZI8GO
EPA CompTox DTXSID9057680

Structure

InChI Key IHMQOBPGHZFGLC-UHFFFAOYSA-N
Smiles COc1c(OC)cc2C(=O)CCc2c1
InChI
InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O3
Molecular Weight 192.08
AlogP 1.83
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2107-69-9
NORMAN SUSDAT
FDA SRS F805RZI8GO
PubChem 75018
ChemSpider 522664.0