Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00205391

Structure

InChI Key MGBZGBGWTZISIG-UHFFFAOYSA-N
Smiles CCOC(=O)CCc1cocc1
InChI
InChI=1S/C9H12O3/c1-2-12-9(10)4-3-8-5-6-11-7-8/h5-7H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP 1.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 56859-91-7
NORMAN SUSDAT
PubChem 92549
ChemSpider 83555.0