Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7YY9H76V34
EPA CompTox DTXSID2027830

Structure

InChI Key DIBUQPIFKGWZDT-UHFFFAOYSA-N
Smiles ClCn1nnc2c(cccc2)c1=O
InChI
InChI=1S/C8H6ClN3O/c9-5-12-8(13)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N3O1
Molecular Weight 195.02
AlogP 0.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 47.78
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 24310-41-6
NORMAN SUSDAT
FDA SRS 7YY9H76V34
PubChem 90462
ChemSpider 81675.0