Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40958339

Structure

InChI Key DNNUDKVYVAZVKN-UHFFFAOYSA-N
Smiles O=C(OCC)C(C(=O)OCC)CC1OCCC1
InChI
InChI=1/C12H20O5/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h9-10H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O5
Molecular Weight 244.13
AlogP 1.3
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 61.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 37136-39-3
NORMAN SUSDAT
PubChem 3015896