Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068738

Structure

InChI Key HZIJXNRGQFAGJR-UHFFFAOYSA-N
Smiles CC(=O)OCCOCCOCCO
InChI
InChI=1S/C8H16O5/c1-8(10)13-7-6-12-5-4-11-3-2-9/h9H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O5
Molecular Weight 192.1
AlogP -0.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 64.99
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 52337-72-1
NORMAN SUSDAT
PubChem 104160
ChemSpider 88365.0