Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4KAT2Q9CHL
EPA CompTox DTXSID20163161

Structure

InChI Key KOOBYHRLTYIPTH-UHFFFAOYSA-N
Smiles COC(=O)c1nc(Cl)c(N)nc1N
InChI
InChI=1S/C6H7ClN4O2/c1-13-6(12)2-4(8)11-5(9)3(7)10-2/h1H3,(H4,8,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl1N4O2
Molecular Weight 202.03
AlogP 0.08
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 104.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1458-01-1
NORMAN SUSDAT
FDA SRS 4KAT2Q9CHL
PubChem 73827
ChemSpider 66461.0