Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EP7L5A4T5C
EPA CompTox DTXSID10175314

Structure

InChI Key DCNHYWSNHGOKHN-UHFFFAOYSA-N
Smiles COC1=CC(=O)C(=O)C=C1OC
InChI
InChI=1S/C8H8O4/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O4
Molecular Weight 168.04
AlogP 0.2
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 21086-65-7
NORMAN SUSDAT
FDA SRS EP7L5A4T5C
PubChem 88786
ChemSpider 80116.0