Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AMW8E5UU4B
EPA CompTox DTXSID8068333

Structure

InChI Key MPSDMWLZVDJFGW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(ccc1Cl)C(=O)Nc1ccccc1
InChI
InChI=1S/C13H9ClN2O3/c14-11-7-6-9(8-12(11)16(18)19)13(17)15-10-4-2-1-3-5-10/h1-8H,(H,15,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Cl1N2O3
Molecular Weight 276.03
AlogP 3.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 75.73
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 41614-16-8
NORMAN SUSDAT
FDA SRS AMW8E5UU4B
PubChem 96073
ChemSpider 86719.0