Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9OA65529VT
EPA CompTox DTXSID90879242

Structure

InChI Key UBPGILLNMDGSDS-UHFFFAOYSA-N
Smiles CC(=O)OCCOCCOC(=O)C
InChI
InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O5
Molecular Weight 190.08
AlogP 0.13
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 61.83
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 628-68-2
NORMAN SUSDAT
FDA SRS 9OA65529VT
PubChem 69411
ChemSpider 62619.0