Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 75JZE9JA5F
EPA CompTox DTXSID2065703

Structure

InChI Key ZDYWPVCQPUPOJV-UHFFFAOYSA-N
Smiles CCCC(=O)CC(=O)CCC
InChI
InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 14090-88-1
NORMAN SUSDAT
FDA SRS 75JZE9JA5F
PubChem 26454
ChemSpider 24641.0