Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80234301

Structure

InChI Key VNGQLWJNJCZRQU-UHFFFAOYSA-N
Smiles CCC(CC)(C(=O)C)C(=O)OC
InChI
InChI=1S/C9H16O3/c1-5-9(6-2,7(3)10)8(11)12-4/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O3
Molecular Weight 172.11
AlogP 1.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85153-63-5
NORMAN SUSDAT
PubChem 3020448
ChemSpider 2287337.0