Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10886918

Structure

InChI Key OOJPWYDQMAVSQH-UHFFFAOYSA-N
Smiles COC(=O)C(O)c1ccc(O)cc1O
InChI
InChI=1S/C9H10O5/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11/h2-4,8,10-12H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O5
Molecular Weight 198.05
AlogP 0.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 86.99
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67828-43-7
NORMAN SUSDAT
PubChem 106855