Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6W2N7U6ZHE
EPA CompTox DTXSID10147935

Structure

InChI Key UMHJEEQLYBKSAN-UHFFFAOYSA-N
Smiles O=CCCCCC=O
InChI
InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O2
Molecular Weight 114.07
AlogP 0.94
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 34.14
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1072-21-5
NORMAN SUSDAT
FDA SRS 6W2N7U6ZHE
PubChem 70620
ChemSpider 63788.0