Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A025WL3PC2
EPA CompTox DTXSID0029341

Structure

InChI Key JYEMLYGXHDIVRA-UHFFFAOYNA-N
Smiles CCC(=O)C(C)CO
InChI
InChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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 27970-79-2
NORMAN SUSDAT
FDA SRS A025WL3PC2
ChemSpider 141928.0