Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80885534

Structure

InChI Key TXKORQPSJUQGFY-UHFFFAOYSA-N
Smiles O=C(OCC)C(O)C1=CC=C(OC)C(OC)=C1
InChI
InChI=1/C12H16O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7,11,13H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O5
Molecular Weight 240.1
AlogP 1.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 64.99
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 32407-67-3
NORMAN SUSDAT
PubChem 122605