Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VZ4JW576ZU
EPA CompTox DTXSID00199286

Structure

InChI Key RQVSMUXCVPHBOU-UHFFFAOYSA-N
Smiles CCC(CC)C(=O)OC(C)C
InChI
InChI=1S/C9H18O2/c1-5-8(6-2)9(10)11-7(3)4/h7-8H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.37
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5129-47-5
NORMAN SUSDAT
FDA SRS VZ4JW576ZU
PubChem 78806
ChemSpider 39430.0