Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JWE1QQ247N
EPA CompTox DTXSID1041421

Structure

InChI Key NXJCRELRQHZBQA-UHFFFAOYSA-N
Smiles COc1cc2c(ccc(=O)o2)c(OC)c1
InChI
InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10O4
Molecular Weight 206.06
AlogP 1.81
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 48.67
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 487-06-9
NORMAN SUSDAT
FDA SRS JWE1QQ247N
PubChem 2775
ChemSpider 2673.0