Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70977831

Structure

InChI Key SVMRMDDGGIZFQN-UHFFFAOYSA-N
Smiles O=C(OC)C1CC=CCC1C
InChI
InChI=1/C9H14O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-4,7-8H,5-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O2
Molecular Weight 154.1
AlogP 1.76
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 62266-63-1
NORMAN SUSDAT
PubChem 3017327