Keyword(s): Drinking Water Chemicals
Molecule Category Free-form
EPA CompTox DTXSID60869211

Structure

InChI Key BXDSJOGMJUKSAE-VIZOYTHASA-N
Smiles NC(=N)NN=C(/C#N)c1cccc(Cl)c1Cl
InChI
InChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)/b15-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl2N5
Molecular Weight 255.01
AlogP 1.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 98.05
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94213-23-7
NORMAN SUSDAT