Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DG2GS0JJV0
EPA CompTox DTXSID6063482

Structure

InChI Key MHSGOABISYIYKP-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(COC(=O)Cl)cc1
InChI
InChI=1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O4
Molecular Weight 215.0
AlogP 2.47
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4457-32-3
NORMAN SUSDAT
FDA SRS DG2GS0JJV0
PubChem 78205
ChemSpider 67799.0