Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G88MLX4ZEH
EPA CompTox DTXSID30144845

Structure

InChI Key BWVSWJMSYLYIJA-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)OCCC1
InChI
InChI=1S/C9H14O3/c1-3-11-9(10)8-5-4-6-12-7(8)2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O3
Molecular Weight 170.09
AlogP 1.63
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 10226-28-5
NORMAN SUSDAT
FDA SRS G88MLX4ZEH
PubChem 82467
ChemSpider 74425.0