Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 45C05L2K30
EPA CompTox DTXSID10871006

Structure

InChI Key KOCUMXQOUWPSLK-UHFFFAOYSA-N
Smiles O(C=CC=C)C
InChI
InChI=1/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O
Molecular Weight 84.06
AlogP 1.33
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 3036-66-6
NORMAN SUSDAT
FDA SRS 45C05L2K30
PubChem 18213