Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70352003

Structure

InChI Key QUKXPETXDIENML-UHFFFAOYSA-N
Smiles C1=CC(=C(C=C1C2=CSC(=N2)CC#N)Cl)Cl
InChI
InChI=1S/C11H6Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H6Cl2N2S1
Molecular Weight 267.96
AlogP 4.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 36.68
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 637015-80-6
NORMAN SUSDAT
PubChem 716375
ChemSpider 625105.0