Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 94NWB742CW
EPA CompTox DTXSID0066165

Structure

InChI Key HYUPPKVFCGIMDB-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1ccc(O)cc1
InChI
InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.5
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 17138-28-2
NORMAN SUSDAT
FDA SRS 94NWB742CW
PubChem 28310
ChemSpider 26338.0