Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2APP4GX8DS
EPA CompTox DTXSID50971211

Structure

InChI Key QEFNQQRVZDFDIJ-UHFFFAOYSA-N
Smiles OCC(O)(C)C1CCC(O)(C)C(O)C1
InChI
InChI=1/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O4
Molecular Weight 204.14
AlogP -0.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 80.92
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5581-31-7
NORMAN SUSDAT
FDA SRS 2APP4GX8DS
PubChem 110677