Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50188640

Structure

InChI Key HPEDKIIUXMEXNR-DJLDLDEBSA-N
Smiles CC1CC(C=O)C(C)C=C1
InChI
InChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3-4,6-9H,5H2,1-2H3/t7-,8-,9+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O1
Molecular Weight 138.1
AlogP 2.03
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 35145-02-9
NORMAN SUSDAT
PubChem 56842481
ChemSpider 21229946.0