Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H4FZ2W25VZ
EPA CompTox DTXSID30218494

Structure

InChI Key GABLTKRIYDNDIN-UHFFFAOYSA-N
Smiles COc1cc2c(CCCC2=O)cc1
InChI
InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O2
Molecular Weight 176.08
AlogP 2.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6836-19-7
NORMAN SUSDAT
FDA SRS H4FZ2W25VZ
PubChem 81276
ChemSpider 2607.0