Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F418SB3097
EPA CompTox DTXSID90880833

Structure

InChI Key QPULDJYQYDGZEI-AATRIKPKSA-N
Smiles CCCCC=CCCC=O
InChI
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O
Molecular Weight 140.12
AlogP 2.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2277-16-9
NORMAN SUSDAT
FDA SRS F418SB3097