Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BN2PH0TQOD
EPA CompTox DTXSID701032069

Structure

InChI Key VGQLNJWOULYVFV-UHFFFAOYSA-N
Smiles COC(=O)C1C2CC(C=C2)C1C(=O)OC
InChI
InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O4
Molecular Weight 210.09
AlogP 0.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 39589-98-5
NORMAN SUSDAT
FDA SRS BN2PH0TQOD