Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70188864

Structure

InChI Key NJVFYRBRYZXABC-UHFFFAOYSA-N
Smiles COC(=O)CCCCCC=O
InChI
InChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7-9/h7H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O3
Molecular Weight 158.09
AlogP 1.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 35376-00-2
NORMAN SUSDAT
PubChem 3015770
ChemSpider 2283839.0