Metabolites of monomethoxy-4-aminoazobenzene dyes: a computational study

We report the results of a computational study of the possible metabolites of 4-aminoazobenzene (AAB) and its monomethoxy derivatives using density functional theory (DFT) and the semiempirical AM1 method. These calculations identify several factors that may influence the radically different carcinogenic activities of 2-methoxy-and 3-methoxy-AAB.