Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H11LD71YUH
EPA CompTox DTXSID60205074

Structure

InChI Key NKWRRUKHBWTRPY-UHFFFAOYSA-N
Smiles CCc1cc(c(O)cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O3
Molecular Weight 167.06
AlogP 1.86
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 56520-98-0
NORMAN SUSDAT
FDA SRS H11LD71YUH
PubChem 91901
ChemSpider 82981.0