Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40167823

Structure

InChI Key HQFGJBVERCJECK-UHFFFAOYSA-N
Smiles CCCCOC1=CC(=O)CCC1
InChI
InChI=1S/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 2.44
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16493-04-2
NORMAN SUSDAT
PubChem 85454
ChemSpider 77068.0