Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40992657

Structure

InChI Key XLJJLUWNBBYUOI-UHFFFAOYSA-N
Smiles O=C1C=C(N)N(N1)C=2C(Cl)=CC(Cl)=CC2Cl
InChI
InChI=1/C9H6Cl3N3O/c10-4-1-5(11)9(6(12)2-4)15-7(13)3-8(16)14-15/h1-3H,13H2,(H,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl3N3O
Molecular Weight 276.96
AlogP 3.12
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 64.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 71965-08-7
NORMAN SUSDAT
PubChem 3018301