Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B2265SZU9K
EPA CompTox DTXSID1060556

Structure

InChI Key YEULQIJMIOWCHB-UHFFFAOYSA-N
Smiles CC(C)OC(=O)c1c(O)cccc1
InChI
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 607-85-2
NORMAN SUSDAT
FDA SRS B2265SZU9K
PubChem 11838
ChemSpider 11345.0