Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00991282

Structure

InChI Key FVOSOTJKWPDYBK-UHFFFAOYSA-N
Smiles N#CC1=CC=C(OC(=O)CC)C=C1
InChI
InChI=1/C10H9NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9NO2
Molecular Weight 175.06
AlogP 1.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 50.09
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 70978-62-0
NORMAN SUSDAT
PubChem 643285