Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H3W26LWZ9D
EPA CompTox DTXSID90863267

Structure

InChI Key XNXQRDXUIDHJNY-UHFFFAOYSA-N
Smiles O=C(OC1(CC)CCCCC1)C
InChI
InChI=1/C10H18O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3742-81-2
NORMAN SUSDAT
FDA SRS H3W26LWZ9D
PubChem 77346