Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII N3DLD67Y2E
EPA CompTox DTXSID60241417

Structure

InChI Key DYBRYWXZWHGVRL-UHFFFAOYSA-N
Smiles Cl.Cl.N=1C=C(N)C(=CC1N)C
InChI
InChI=1/C6H9N3.2ClH/c1-4-2-6(8)9-3-5(4)7;;/h2-3H,7H2,1H3,(H2,8,9);2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3
Molecular Weight 195.03
AlogP 1.23
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Polar Surface Area 65.66
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 94313-86-7
NORMAN SUSDAT
FDA SRS N3DLD67Y2E
PubChem 2734428