Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9DX0J398K6
EPA CompTox DTXSID70921273

Structure

InChI Key JOLGAERKCZYHLF-UHFFFAOYSA-N
Smiles O=C(OC=1C(=O)C(C)OC=1C)CCC
InChI
InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 1.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 114099-96-6
NORMAN SUSDAT
FDA SRS 9DX0J398K6