Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SQN32UA63N
EPA CompTox DTXSID6025775

Structure

InChI Key MMVIDXVHQANYAE-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(cc1)C(=O)OC2=O
InChI
InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3N1O5
Molecular Weight 193.0
AlogP 0.91
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 86.51
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5466-84-2
NORMAN SUSDAT
FDA SRS SQN32UA63N
PubChem 230976
ChemSpider 201213.0