Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50210652

Structure

InChI Key YDIHHJUFULIFNV-UHFFFAOYSA-N
Smiles COc1cc(C(=O)O)c(O)c(OC)c1
InChI
InChI=1S/C9H10O5/c1-13-5-3-6(9(11)12)8(10)7(4-5)14-2/h3-4,10H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O5
Molecular Weight 198.05
AlogP 1.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 75.99
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 61637-60-3
NORMAN SUSDAT
PubChem 3017274
ChemSpider 2285041.0