Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PF7XXJ3RM4
EPA CompTox DTXSID9059206

Structure

InChI Key RESTWAHJFMZUIZ-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 2.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 100-12-9
NORMAN SUSDAT
FDA SRS PF7XXJ3RM4
PubChem 7480
ChemSpider 21159433.0