Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N3H5SVZ7X2
EPA CompTox DTXSID20209179

Structure

InChI Key NJOPQQPDPYWFFA-UHFFFAOYSA-N
Smiles CN1C(=O)C(=O)c2cc(Cl)ccc12
InChI
InChI=1S/C9H6ClNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl1N1O2
Molecular Weight 195.01
AlogP 1.5
Hydrogen Bond Acceptor 2.0
Polar Surface Area 37.38
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 60434-13-1
NORMAN SUSDAT
FDA SRS N3H5SVZ7X2
PubChem 108941
ChemSpider 97970.0