Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 3U50A1GI4F
EPA CompTox DTXSID30142846

Structure

InChI Key CLRSZXHOSMKUIB-UHFFFAOYSA-M
Smiles [Cl-].N#[N+]C=1C=CC=CC1
InChI
InChI=1/C6H5N2.ClH/c7-8-6-4-2-1-3-5-6;/h1-5H;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N2
Molecular Weight 140.01
AlogP -0.82
Hydrogen Bond Acceptor 1.0
Polar Surface Area 28.15
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 100-34-5
NORMAN SUSDAT
FDA SRS 3U50A1GI4F
PubChem 60992