Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 962J5E38HB
EPA CompTox DTXSID80168536

Structure

InChI Key IPFWQVCMDDZCMA-UHFFFAOYSA-N
Smiles CC(=O)OC(=C)C(=C)C
InChI
InChI=1S/C7H10O2/c1-5(2)6(3)9-7(4)8/h1,3H2,2,4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2
Molecular Weight 126.07
AlogP 1.64
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16824-14-9
NORMAN SUSDAT
FDA SRS 962J5E38HB
PubChem 85601
ChemSpider 77202.0