Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XJ55KFM3S6
EPA CompTox DTXSID90174486

Structure

InChI Key PEUGOJXLBSIJQS-UHFFFAOYSA-N
Smiles CCOC(=O)CCCCCCC(=O)OCC
InChI
InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O4
Molecular Weight 230.15
AlogP 2.45
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2050-23-9
NORMAN SUSDAT
FDA SRS XJ55KFM3S6
PubChem 16301
ChemSpider 15467.0