Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JFF48NPZ44
EPA CompTox DTXSID3067782

Structure

InChI Key GDNUTKRFRLPQAB-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(O)c(C)c1O
InChI
InChI=1S/C9H10O4/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h3-4,10-11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.06
AlogP 1.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 66.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 33662-58-7
NORMAN SUSDAT
FDA SRS JFF48NPZ44
PubChem 118521
ChemSpider 105930.0