Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10183575

Structure

InChI Key IDLCDDZNXSUZGD-UHFFFAOYSA-N
Smiles OCCOC(=O)CCCC(=O)OCCO
InChI
InChI=1S/C9H16O6/c10-4-6-14-8(12)2-1-3-9(13)15-7-5-11/h10-11H,1-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O6
Molecular Weight 220.09
AlogP -0.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 93.06
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 29338-37-2
NORMAN SUSDAT
PubChem 121819
ChemSpider 108685.0