Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2HXG8QSO3D
EPA CompTox DTXSID5074345

Structure

InChI Key BVWTXUYLKBHMOX-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(O)c(OC)c1
InChI
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,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 1.0
Number of Rotational Bond 2.0
Polar Surface Area 55.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3943-74-6
NORMAN SUSDAT
FDA SRS 2HXG8QSO3D
PubChem 19844
ChemSpider 18693.0