Toxicophore

A toxicophore is a feature or group within a chemical structure that is thought to be responsible for the toxic properties, either directly or via metabolic activation.

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A toxic substance exerts its toxicity through interaction (covalent bonding or oxidation) with a cellular macromolecule, such as a protein or DNA. This causes changes in the normal cellular biochemistry and physiology eliciting toxic effects. Occasionally, the toxicophore requires bioactivation, modified by an enzyme, to produce a more reactive chemical species that is able to covalently bind to cellular macromolecules. Generally, different chemical compounds that contain the same toxicophore elicit similar toxic effects within the same organ system or area of the body.^[1]

References

1. ^ Williams, D.P.; Naisbitt, D.J. (2002). Toxicophores: Groups and Metabolic Routes Associated with Increased Safety Risk, pp. 104-115.