Allelopathy, a complex phenomenon has unveiled both stimulatory and inhibitory effects in plant processes that are mediated by the release of certain chemical compounds commonly known as allelochemicals. Allelochemicals, a form of bioactive secondary metabolites are produced by a diverse group of plants and microbes in response to biotic and abiotic stress. It ranges from a simple hydrocarbon to complex polycyclic aromatic compounds like phenol, flavonoids, tannins, steroids, amino acids, alkaloids and quinones. These plant bioactive compounds are released into the environment via decomposition, exudation, leaching and volatilization that play a significant role in regulating the intra-specific or inter-specific relations with counterparts. A wide variety of methods has been proposed for analyzing the basic mechanism and overall effect of allelochemicals. However, the lack of a reliable and effective method to identify their molecular mode of action and their modulation in the metabolic pathway still remains as a great challenge. From a commercial perspective, these allelochemicals are deemed to be better candidates for green natural herbicides and weedicides that are proven to be environment friendly, unlike synthetic chemicals. In order to pave a way for the economic viability of these chemicals, a basic understanding of their chemistry is inevitable. This review article is focused to give an in-depth understanding of metabolic pathways genes responsible for the elicitation/secretion and the adoption of a suitable downstream process and analytical techniques that can intensify the process.