Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N3TAF7HFR2
EPA CompTox DTXSID30863145

Structure

InChI Key ACJKPCSUVDMEPW-UHFFFAOYSA-N
Smiles O=C1OC(C)(CC1)CCCC
InChI
InChI=1/C9H16O2/c1-3-4-6-9(2)7-5-8(10)11-9/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3285-00-5
NORMAN SUSDAT
FDA SRS N3TAF7HFR2
PubChem 98474