Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P45XZ5RD8B
EPA CompTox DTXSID20197800

Structure

InChI Key UDRCONFHWYGWFI-UHFFFAOYSA-N
Smiles CCOC(=O)CC(=O)CC
InChI
InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4949-44-4
NORMAN SUSDAT
FDA SRS P45XZ5RD8B
PubChem 78656
ChemSpider 71009.0