Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7S6MQK585J
EPA CompTox DTXSID3073713

Structure

InChI Key PKFBISBCCISXKA-UHFFFAOYSA-N
Smiles CC(=C)OC(=O)C(=C)C
InChI
InChI=1S/C7H10O2/c1-5(2)7(8)9-6(3)4/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 93942-70-2
NORMAN SUSDAT
FDA SRS 7S6MQK585J
PubChem 163618
ChemSpider 143517.0