Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20974193

Structure

InChI Key NDZIFIKZHLSCFR-UHFFFAOYSA-N
Smiles O=C(C)C1CC2CCC1C2
InChI
InChI=1/C9H14O/c1-6(10)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O
Molecular Weight 138.1
AlogP 2.01
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 58654-66-3
NORMAN SUSDAT
PubChem 93873