Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20937586

Structure

InChI Key VLSRUFWCGBMYDJ-UHFFFAOYSA-N
Smiles O=C(O)C=CC=1C=C(OC)C=C(OC)C1
InChI
InChI=1/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 55.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 16909-11-8
NORMAN SUSDAT
PubChem 86092