Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40887074

Structure

InChI Key FPTZRJSOBHEGPH-UHFFFAOYSA-N
Smiles O1CCC(OC1C(C)CC)C
InChI
InChI=1/C9H18O2/c1-4-7(2)9-10-6-5-8(3)11-9/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 67969-59-9
NORMAN SUSDAT
PubChem 106251