Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T2FQA7HF8L
EPA CompTox DTXSID6067593

Structure

InChI Key MTEQLYDOCFPCAX-UHFFFAOYSA-N
Smiles CN(C)c1nc(Cl)ncc1
InChI
InChI=1S/C6H8ClN3/c1-10(2)5-3-4-8-6(7)9-5/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl1N3
Molecular Weight 157.04
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 29.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 31058-81-8
NORMAN SUSDAT
FDA SRS T2FQA7HF8L
PubChem 95975
ChemSpider 86644.0