Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80214668

Structure

InChI Key LMTMZMBTPXASSW-UHFFFAOYSA-N
Smiles CSc1nc(Cl)c(c(Cl)n1)c1ccccc1
InChI
InChI=1S/C11H8Cl2N2S/c1-16-11-14-9(12)8(10(13)15-11)7-5-3-2-4-6-7/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8Cl2N2S1
Molecular Weight 269.98
AlogP 4.17
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 25.78
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 64415-11-8
NORMAN SUSDAT
PubChem 623101
ChemSpider 541368.0