Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I61CO7YD18
EPA CompTox DTXSID9060659

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O4
Molecular Weight 170.06
AlogP 0.44
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 615-99-6
NORMAN SUSDAT
FDA SRS I61CO7YD18
PubChem 69215
ChemSpider 62428.0