Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 22459358PR
EPA CompTox DTXSID10165513

Structure

InChI Key BPIHCIRSGQKCLT-UHFFFAOYSA-N
Smiles CC(C)C(C(=O)C)C(=O)C
InChI
InChI=1S/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O2
Molecular Weight 142.1
AlogP 1.44
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1540-38-1
NORMAN SUSDAT
FDA SRS 22459358PR
PubChem 15235
ChemSpider 14501.0