Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80885110

Structure

InChI Key QAQCUBLNHBKTRM-UHFFFAOYSA-N
Smiles CC1CC=C(C)C(=O)C1C
InChI
InChI=1S/C9H14O/c1-6-4-5-7(2)9(10)8(6)3/h5-6,8H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O1
Molecular Weight 138.1
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 20030-30-2
NORMAN SUSDAT
PubChem 89264
ChemSpider 80555.0