Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W313K2V7PG
EPA CompTox DTXSID4047046

Structure

InChI Key OTKQNSSMCDLVQV-UHFFFAOYSA-N
Smiles CCCCOC(=O)C(C)CC
InChI
InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 15706-73-7
NORMAN SUSDAT
FDA SRS W313K2V7PG
PubChem 61812
ChemSpider 55692.0