Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9051408

Structure

InChI Key JNRATHVXQNNAQX-UHFFFAOYNA-N
Smiles CC(C=O)C1CCC(=C)CC1
InChI
InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h7,9-10H,1,3-6H2,2H3/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O1
Molecular Weight 152.12
AlogP 2.57
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 89116-22-3
NORMAN SUSDAT
ChemSpider 14926918.0