Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZI95KZ32L4
EPA CompTox DTXSID7049215

Structure

InChI Key PQCLJXVUAWLNSV-UHFFFAOYSA-N
Smiles CC(C)CC(=O)C(=O)C
InChI
InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.19
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13706-86-0
NORMAN SUSDAT
FDA SRS ZI95KZ32L4
PubChem 26204
ChemSpider 24415.0