Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30964661

Structure

InChI Key DTVARWVRNUFXLQ-UHFFFAOYSA-N
Smiles OC(C#CC(O)CC)C
InChI
InChI=1/C7H12O2/c1-3-7(9)5-4-6(2)8/h6-9H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 0.14
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 50407-30-2
NORMAN SUSDAT
PubChem 3016520