Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PNM7XQN5SC
EPA CompTox DTXSID50182183

Structure

InChI Key KTHTXLUIEAIGCD-UHFFFAOYSA-N
Smiles Nc1c(Cl)cc(Cl)cc1C(=O)O
InChI
InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1O2
Molecular Weight 204.97
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.32
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2789-92-6
NORMAN SUSDAT
FDA SRS PNM7XQN5SC
PubChem 76036
ChemSpider 68531.0