Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N5FD2YBQ8T
EPA CompTox DTXSID40185567

Structure

InChI Key KHWGAWBXQOKXIJ-UHFFFAOYSA-N
Smiles Cc1c(cc(C=O)cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O3
Molecular Weight 165.04
AlogP 1.72
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 31680-07-6
NORMAN SUSDAT
FDA SRS N5FD2YBQ8T
PubChem 1798998
ChemSpider 1408587.0