Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BW8YXV5QMM
EPA CompTox DTXSID20227055

Structure

InChI Key STRNXFOUBFLVIN-UHFFFAOYSA-N
Smiles CCOC(=O)C#CC(=O)OCC
InChI
InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O4
Molecular Weight 170.06
AlogP 0.12
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 762-21-0
NORMAN SUSDAT
FDA SRS BW8YXV5QMM
PubChem 69803
ChemSpider 25325.0