Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 405SN8638D
EPA CompTox DTXSID7047198

Structure

InChI Key HZPKNSYIDSNZKW-UHFFFAOYSA-N
Smiles CCCC(C)C(=O)OCC
InChI
InChI=1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2
Molecular Weight 144.12
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 39255-32-8
NORMAN SUSDAT
FDA SRS 405SN8638D
PubChem 62902
ChemSpider 56627.0