Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 70J407ZL5Q
EPA CompTox DTXSID0040961

Structure

InChI Key QYPPJABKJHAVHS-UHFFFAOYSA-N
Smiles C(CCNC(=N)N)CN
InChI
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H14N4
Molecular Weight 130.12
AlogP -0.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 87.92
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 306-60-5
NORMAN SUSDAT
FDA SRS 70J407ZL5Q
PubChem 199
ChemSpider 194.0