Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H52PM8WW87
EPA CompTox DTXSID40168077

Structure

InChI Key GYOVQZDXSHTPBS-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Nc2ccccc2)ccc(Cl)c1
InChI
InChI=1S/C12H9ClN2O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl1N2O2
Molecular Weight 248.04
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.17
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 16611-15-7
NORMAN SUSDAT
FDA SRS H52PM8WW87
PubChem 85511
ChemSpider 77121.0