Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50943175

Structure

InChI Key JWYSLVLBKXDZCW-UHFFFAOYSA-N
Smiles O=C(OCC)C1CC1C
InChI
InChI=1/C7H12O2/c1-3-9-7(8)6-4-5(6)2/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 20913-25-1
NORMAN SUSDAT
PubChem 89405