Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B9K240ZU36
EPA CompTox DTXSID50928629

Structure

InChI Key HIOMEXREAUSUBP-UHFFFAOYSA-N
Smiles CCCCCC1C(O1)C=CC=O
InChI
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 2.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 29.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 134454-31-2
NORMAN SUSDAT
FDA SRS B9K240ZU36