Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CQT4BG868C
EPA CompTox DTXSID20164956

Structure

InChI Key FODBVCSYJKNBLO-UHFFFAOYSA-N
Smiles COc1c(OC)c(ccc1)C(=O)O
InChI
InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.06
AlogP 1.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1521-38-6
NORMAN SUSDAT
FDA SRS CQT4BG868C
PubChem 15204
ChemSpider 11289.0