Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0626DKI6FE
EPA CompTox DTXSID1075060

Structure

InChI Key LFVCJQWZGDLHSD-UHFFFAOYSA-N
Smiles COc1cc(CC(=O)C)ccc1O
InChI
InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2503-46-0
NORMAN SUSDAT
FDA SRS 0626DKI6FE
PubChem 17262
ChemSpider 16341.0