Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10168569

Structure

InChI Key RIJMQNGJNNAAQK-UHFFFAOYSA-N
Smiles COC(=O)c1c(O)cc(C)cc1O
InChI
InChI=1S/C9H10O4/c1-5-3-6(10)8(7(11)4-5)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 16846-10-9
NORMAN SUSDAT
PubChem 85612
ChemSpider 77212.0