Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70887204

Structure

InChI Key DQZXNGSIZXPSOD-UHFFFAOYSA-N
Smiles O=C(OC=1C(=O)C=COC1C)OCC
InChI
InChI=1/C9H10O5/c1-3-12-9(11)14-8-6(2)13-5-4-7(8)10/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O5
Molecular Weight 198.05
AlogP 1.48
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 65.74
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68140-50-1
NORMAN SUSDAT
PubChem 109620