Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P453VWE7LY
EPA CompTox DTXSID30212836

Structure

InChI Key BWRCJLJJIXYLNV-UHFFFAOYSA-N
Smiles COC(=O)c1c(O)c(OC)ccc1
InChI
InChI=1S/C9H10O4/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/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 6342-70-7
NORMAN SUSDAT
FDA SRS P453VWE7LY
PubChem 80651
ChemSpider 72836.0