Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I8Q0YN919K
EPA CompTox DTXSID90210333

Structure

InChI Key LOFDXZJSDVCYAS-UHFFFAOYSA-N
Smiles CCOC(=O)c1cocc1
InChI
InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O3
Molecular Weight 140.05
AlogP 1.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.44
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 614-98-2
NORMAN SUSDAT
FDA SRS I8Q0YN919K
PubChem 69201
ChemSpider 11485.0