Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70974582

Structure

InChI Key DSXPZEAWGCENHU-UHFFFAOYSA-N
Smiles O=C(Cl)C=1N=CN2C(=O)C3=C(N=CN3C(=O)C12)C(=O)Cl
InChI
InChI=1/C10H2Cl2N4O4/c11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H2Cl2N4O4
Molecular Weight 311.95
AlogP -0.1
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 2.0
Polar Surface Area 102.88
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 59157-06-1
NORMAN SUSDAT
PubChem 100970