Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 60PZB594QD
EPA CompTox DTXSID60218306

Structure

InChI Key ARVGGOVEVYSUPQ-UHFFFAOYSA-N
Smiles CC(C)CC(=O)CO
InChI
InChI=1S/C6H12O2/c1-5(2)3-6(8)4-7/h5,7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 0.59
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 37.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 68113-55-3
NORMAN SUSDAT
FDA SRS 60PZB594QD
PubChem 13294594
ChemSpider 14321769.0