Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2040949

Structure

InChI Key XGOYIMQSIKSOBS-UHFFFAOYSA-N
Smiles Cc1ccc2c(oc3c(CC(O)=O)cccc3c2=O)c1C
InChI
InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14O4
Molecular Weight 282.09
AlogP 3.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 67.51
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 117570-53-3
NORMAN SUSDAT
PubChem 123964
ChemSpider 110486.0