Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID001001617

Structure

InChI Key LWIPABRAHRZWNP-UHFFFAOYSA-N
Smiles O=C(OC)C(C(=O)OC)C1=CC=C(O)C=C1
InChI
InChI=1/C11H12O5/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9,12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O5
Molecular Weight 224.07
AlogP 0.82
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 72.83
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 80887-78-1
NORMAN SUSDAT
PubChem 3018973