Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 25N42PSV2E
EPA CompTox DTXSID10212697

Structure

InChI Key BBDTZMZYBJMBRW-UHFFFAOYSA-N
Smiles CSc1nc(=O)n(c(=O)[nH]1)c1c(Cl)cccc1Cl
InChI
InChI=1S/C10H7Cl2N3O2S/c1-18-8-13-9(16)15(10(17)14-8)7-5(11)3-2-4-6(7)12/h2-4H,1H3,(H,13,14,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7Cl2N3O2S1
Molecular Weight 302.96
AlogP 2.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 68.01
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 63308-79-2
NORMAN SUSDAT
FDA SRS 25N42PSV2E
PubChem 6454579
ChemSpider 4956890.0