Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90941094

Structure

InChI Key UAQYREPFSVCDHT-UHFFFAOYSA-N
Smiles O=CC1CC2CCC1C2
InChI
InChI=1/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O
Molecular Weight 124.09
AlogP 1.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 19396-83-9
NORMAN SUSDAT
PubChem 86864