Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10978029

Structure

InChI Key OPURNNHYTATPKM-UHFFFAOYSA-N
Smiles O=C(OC)CC(=O)CCOC
InChI
InChI=1/C7H12O4/c1-10-4-3-6(8)5-7(9)11-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O4
Molecular Weight 160.07
AlogP 0.16
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 62462-05-9
NORMAN SUSDAT
PubChem 542416