Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5699CY3NQJ
EPA CompTox DTXSID1059026

Structure

InChI Key GPVDHNVGGIAOQT-UHFFFAOYSA-N
Smiles COc1cc(OC)c(cc1)C(=O)O
InChI
InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)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 91-52-1
NORMAN SUSDAT
FDA SRS 5699CY3NQJ
PubChem 7052
ChemSpider 6785.0