Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B89W8HB9UR
EPA CompTox DTXSID9061598

Structure

InChI Key VZKFMOMJNOUARI-UHFFFAOYSA-N
Smiles Oc1c(Cl)c(=O)[nH]cn1
InChI
InChI=1S/C4H3ClN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Cl1N2O2
Molecular Weight 145.99
AlogP 0.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 66.24
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1193-56-2
NORMAN SUSDAT
FDA SRS B89W8HB9UR
PubChem 70946
ChemSpider 64108.0