Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 83V03P835E
EPA CompTox DTXSID9074432

Structure

InChI Key RYYIULNRIVUMTQ-UHFFFAOYSA-N
Smiles C1=NC2=C(N1)C(=NC(=N2)N)Cl
InChI
InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl1N5
Molecular Weight 169.02
AlogP 0.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 81.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 10310-21-1
NORMAN SUSDAT
FDA SRS 83V03P835E
PubChem 5360349
ChemSpider 8100.0