Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50183473

Structure

InChI Key RQZJIXZNJBCGQC-UHFFFAOYSA-N
Smiles CC(=O)CCC(C(=O)C)C(=O)C
InChI
InChI=1S/C9H14O3/c1-6(10)4-5-9(7(2)11)8(3)12/h9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O3
Molecular Weight 170.09
AlogP 1.15
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 51.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 29214-57-1
NORMAN SUSDAT
PubChem 98352
ChemSpider 88813.0