Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V5Y4AZP9Y7
EPA CompTox DTXSID601032773

Structure

InChI Key WSQKZATUBMGUQX-UHFFFAOYSA-N
Smiles N#CC(C(=O)OCC)=C(C)CCC
InChI
InChI=1/C10H15NO2/c1-4-6-8(3)9(7-11)10(12)13-5-2/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15NO2
Molecular Weight 181.11
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 50.09
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1086219-97-7
NORMAN SUSDAT
FDA SRS V5Y4AZP9Y7
PubChem 101361