Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40173429

Structure

InChI Key WOXTWTXRXKAZPT-UHFFFAOYSA-N
Smiles Cl.NCC(=O)c1ccc(O)cc1
InChI
InChI=1S/C8H9NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 0.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 63.32
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19745-72-3
NORMAN SUSDAT
PubChem 91996582
ChemSpider 167960.0