Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BIK7NS3B2F
EPA CompTox DTXSID30205526

Structure

InChI Key UHXYYTSWBYTDPD-UHFFFAOYSA-N
Smiles Nc1c(Cl)cc(cc1Cl)C(=O)O
InChI
InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/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 56961-25-2
NORMAN SUSDAT
FDA SRS BIK7NS3B2F
PubChem 42061
ChemSpider 38359.0