Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60893056

Structure

InChI Key CHVQGLOTUNUPHU-UHFFFAOYSA-N
Smiles O=CC1CC=C(C)CC1C
InChI
InChI=1/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h3,6,8-9H,4-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O
Molecular Weight 138.1
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 36635-35-5
NORMAN SUSDAT
PubChem 3015851