Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60956357

Structure

InChI Key YQEIMEGRSTXEMX-UHFFFAOYSA-N
Smiles O=C(OC(=O)C=C(C)C)C=C(C)C
InChI
InChI=1/C10H14O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O3
Molecular Weight 182.09
AlogP 1.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 34876-10-3
NORMAN SUSDAT
PubChem 98789