Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90162964

Structure

InChI Key FKTQNWWDMJDNHA-UHFFFAOYSA-N
Smiles Cn1c(=O)oc(=O)c2c1ccc(Cl)c2
InChI
InChI=1S/C9H6ClNO3/c1-11-7-3-2-5(10)4-6(7)8(12)14-9(11)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl1N1O3
Molecular Weight 211.0
AlogP 1.15
Hydrogen Bond Acceptor 4.0
Polar Surface Area 52.21
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14529-12-5
NORMAN SUSDAT
PubChem 26724
ChemSpider 24898.0