Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 359ZQ88J6B
EPA CompTox DTXSID40887019

Structure

InChI Key DXRJGHNIYCEKBM-UHFFFAOYSA-N
Smiles O=C(OCC)CC(C(=O)CCC)C
InChI
InChI=1/C10H18O3/c1-4-6-9(11)8(3)7-10(12)13-5-2/h8H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O3
Molecular Weight 186.13
AlogP 1.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67893-05-4
NORMAN SUSDAT
FDA SRS 359ZQ88J6B
PubChem 106945