Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M2F7VE48GB
EPA CompTox DTXSID7060590

Structure

InChI Key MRCKRGSNLOHYRA-UHFFFAOYSA-N
Smiles CC(=O)Oc1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O4
Molecular Weight 181.04
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 610-69-5
NORMAN SUSDAT
FDA SRS M2F7VE48GB
PubChem 11890
ChemSpider 11397.0