Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5KD98Q3SUY
EPA CompTox DTXSID30194709

Structure

InChI Key RRIRSNXZGJWTQM-UHFFFAOYSA-N
Smiles CCCCOC(=O)CCOC
InChI
InChI=1S/C8H16O3/c1-3-4-6-11-8(9)5-7-10-2/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O3
Molecular Weight 160.11
AlogP 1.37
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4195-88-4
NORMAN SUSDAT
FDA SRS 5KD98Q3SUY
PubChem 77860
ChemSpider 70252.0