Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10885385

Structure

InChI Key XZRWLJLWXBCCLD-UHFFFAOYSA-N
Smiles O=C1C=C(N)NN1C=2C(Cl)=CC(Cl)=CC2Cl
InChI
InChI=1/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-8(16)3-7(13)14-15/h1-3,14H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl3N3O
Molecular Weight 276.96
AlogP 2.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.81
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 27241-31-2
NORMAN SUSDAT
PubChem 97295