Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EYE32X3W6X
EPA CompTox DTXSID20187049

Structure

InChI Key ZBAMQLFFVBPAOX-UHFFFAOYSA-N
Smiles CCNCc1ccncc1
InChI
InChI=1S/C8H12N2/c1-2-9-7-8-3-5-10-6-4-8/h3-6,9H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2
Molecular Weight 136.1
AlogP 1.19
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 24.92
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 33403-97-3
NORMAN SUSDAT
FDA SRS EYE32X3W6X
PubChem 96681
ChemSpider 87288.0