Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EU0GSN19XA
EPA CompTox DTXSID70223340

Structure

InChI Key ILPNRWUGFSPGAA-UHFFFAOYSA-N
Smiles CCCC(=O)CC(=O)C
InChI
InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 7307-02-0
NORMAN SUSDAT
FDA SRS EU0GSN19XA
PubChem 23732
ChemSpider 22191.0