The title complex [NH₃CH₂CH(NH₂)CH₃]₂[Mo(VI)O₂(OC₆H₄O)₂] was synthesized through a simple solution-phase chemical route. The determination of single crystal X-ray diffraction reveals that the product crystallizes in monoclinic system with P2(1)/n space group with a=10.964(3) Å, b=10.426(10) Å, c=18.985(5) Å, α=90°, β=96.399(5)°, γ=90°, and Z=4, V=2156.7(10) Å. The mononuclear anionic unit [Mo(VI)O₂(OC₆H₄O)₂]^2- displays chiral pseudo-octahedral [MoO₆] coordination geometry and links by chiral cations through hydrogen bond and π…π stacking interaction. The TEM images show that the title complex exhibits nano-particles with diameters ranging from 20 nm to 50 nm. The NMR study shows that H¹ chemical shifts of  [NH₃CH_aH_bCH(NH₂)CH₃]⁺ cations moved downfield when it was mixed with ATP (adenosine triphosphate), and the chemical shifts difference between H_a and H_b were increased greatly, and most of the catecholate ligands dissociated with central metal atoms. The DNA cleavage activity experiment reveals that DNA cleavage activity of the complex exceeds Na₂MoO₄, which possesses the antitumor property.