Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SJ34R868D8
EPA CompTox DTXSID90178449

Structure

InChI Key VJDWLGLJZNWMFB-UHFFFAOYSA-N
Smiles O=CC(C1CC1)C1CC1
InChI
InChI=1S/C8H12O/c9-5-8(6-1-2-6)7-3-4-7/h5-8H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O1
Molecular Weight 124.09
AlogP 1.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 23772-87-4
NORMAN SUSDAT
FDA SRS SJ34R868D8
PubChem 90254
ChemSpider 81479.0