Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1052377

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O1
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 67801-65-4
NORMAN SUSDAT
PubChem 95644
ChemSpider 86337.0