Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20911907

Structure

InChI Key OLKHRYQRCJLWLL-UHFFFAOYSA-N
Smiles O1CC1C2CC=CCC2
InChI
InChI=1/C8H12O/c1-2-4-7(5-3-1)8-6-9-8/h1-2,7-8H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O
Molecular Weight 124.09
AlogP 1.74
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 11094-48-7
NORMAN SUSDAT
PubChem 114431