simazine

Synonyms: "gesatop", "princep", "simanex", "aquazine", "batazina", "herbazin", "symazine", "tafazine"

Source: simazine is an herbicide used to control broad-leaf weeds and annual grasses in crop fields such as fruit orchards.

Identifiers:

IUPAC Name: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CAS Number: 122-34-9
PubChem ID: 5216
InChiKey: ODCWYMIRDDJXKW-UHFFFAOYSA-N
Canonical SMILES: CCNC1=NC(=NC(=N1)Cl)NCC

Structural Properties:

Molecular Formula: C₇H₁₂ClN₅
Molecular Weight: 201.657

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 5
Number of atoms different from hydrogen: 13

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Didier R, Lutz-Ostertag Y. 1972. Action of simazine on the genital tract of embryos from chicken and quail in vivo. C R Seances Soc Biol Fil 166(12):1691-1693.

Fan WQ, Yanase T, Morinaga H, Gondo S, Okabe T, Nomura M, Komatsu T, Morohashi K-I, Hayes TB, Takayanagi R, Nawata H. 2007. Atrazine-induced aromatase expression is SF-1 dependent: implications for endocrine disruption in wildlife and reproductive cancers in humans. Environ Health Perspect 115(5):720-727.

Sanderson JT, Letcher RJ, Heneweer M, Giesy JP, van den Berg M. 2001. Effects of chloro-s-triazine herbicides and metabolites on aromatase activity in various human cell lines and on vitellogenin production in male carp hepatocytes. Environ Health Perspect 109(10):1027-1031.

Tran DQ, Kow KY, McLachlan JA, Arnold SF. 1996. The inhibition of estrogen receptor-mediated responses by chloro-s-triazine-derived compounds is dependent on estradiol concentration in yeast. Biochemical & Biophysical Research Communications 227(1):140-146.