Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20193569

Structure

InChI Key IHDFTEVCMVTMSP-UHFFFAOYSA-N
Smiles NCCCc1cnc[nH]1
InChI
InChI=1S/C6H11N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-3,7H2,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3
Molecular Weight 125.1
AlogP 0.3
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 54.7
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 40546-33-6
NORMAN SUSDAT
PubChem 170389
ChemSpider 148978.0