Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20472164

Structure

InChI Key QMRQXLFENCRBNZ-UHFFFAOYSA-N
Smiles CCc1c(Cl)cc(N)c(O)c1Cl
InChI
InChI=1S/C8H9Cl2NO/c1-2-4-5(9)3-6(11)8(12)7(4)10/h3,12H,2,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl2N1O1
Molecular Weight 205.01
AlogP 2.84
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 46.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 99817-37-5
NORMAN SUSDAT
PubChem 11769652
ChemSpider 9944335.0