Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80948198

Structure

InChI Key FYQMMABWOLQJEQ-UHFFFAOYSA-N
Smiles O=CCC(C=O)CC
InChI
InChI=1/C6H10O2/c1-2-6(5-8)3-4-7/h4-6H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O2
Molecular Weight 114.07
AlogP 0.8
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 25355-30-0
NORMAN SUSDAT
PubChem 91427