Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885097

Structure

InChI Key AJYGRAORQSCNED-UHFFFAOYSA-N
Smiles C#CCC(O)CC
InChI
InChI=1/C6H10O/c1-3-5-6(7)4-2/h1,6-7H,4-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O
Molecular Weight 98.07
AlogP 0.78
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 19780-84-8
NORMAN SUSDAT
PubChem 89223