Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60207093

Structure

InChI Key YMJQERFTJRYEGU-UHFFFAOYSA-N
Smiles OCC(=C)c1ncccc1
InChI
InChI=1S/C8H9NO/c1-7(6-10)8-4-2-3-5-9-8/h2-5,10H,1,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O1
Molecular Weight 135.07
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 33.12
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 58379-60-5
NORMAN SUSDAT
PubChem 94036
ChemSpider 84864.0