Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J9P2G65CXJ
EPA CompTox DTXSID6065846

Structure

InChI Key JKJWYKGYGWOAHT-UHFFFAOYSA-N
Smiles C=CCOC(=O)OCC=C
InChI
InChI=1S/C7H10O3/c1-3-5-9-7(8)10-6-4-2/h3-4H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O3
Molecular Weight 142.06
AlogP 1.51
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 15022-08-9
NORMAN SUSDAT
FDA SRS J9P2G65CXJ
PubChem 84764
ChemSpider 76468.0