Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9073121

Structure

InChI Key DEBOCPZCSPMQBS-UHFFFAOYSA-N
Smiles OC(=O)c1cnc2cc(Cl)cc(Cl)c2c1O
InChI
InChI=1S/C10H5Cl2NO3/c11-4-1-6(12)8-7(2-4)13-3-5(9(8)14)10(15)16/h1-3H,(H,13,14)(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H5Cl2N1O3
Molecular Weight 256.96
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 70.16
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 171850-30-9
NORMAN SUSDAT
PubChem 735362
ChemSpider 642550.0