Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6LO1L4F1TE
EPA CompTox DTXSID20218600

Structure

InChI Key YBUMUFVIEWSXLA-UHFFFAOYSA-N
Smiles CCOC(=O)CC=C(C)C
InChI
InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h5H,4,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O2
Molecular Weight 142.1
AlogP 1.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6849-18-9
NORMAN SUSDAT
FDA SRS 6LO1L4F1TE
PubChem 3014523
ChemSpider 2282896.0