Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30170240

Structure

InChI Key DWVWVSLAIJHBBG-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(Cl)cccc1Cl
InChI
InChI=1S/C8H7Cl2NO/c1-5(12)11-8-6(9)3-2-4-7(8)10/h2-4H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl2N1O1
Molecular Weight 202.99
AlogP 3.6
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 17700-54-8
NORMAN SUSDAT
PubChem 28698
ChemSpider 26692.0