Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10960141

Structure

InChI Key UVCBPUQNMGFVAA-UHFFFAOYSA-N
Smiles O=C(OC)C(C(=O)OC)CCCC
InChI
InChI=1/C9H16O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O4
Molecular Weight 188.1
AlogP 1.14
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 39520-22-4
NORMAN SUSDAT
PubChem 251070