Editable chemical structure files (sk2 and MDL mol) of pesticide active ingredients

Abstract - This Dataset contains a long list of online, freely available sk2 and MDL mol files of a number of pesticide active ingredients for use by anyone interested (students, teachers, researchers, etc.).

Keywords - sk2, MDL mol, editable files, molecular editor, molecular modeling, pesticides, pesticide active ingredients

Introduction

During my professional career I drew a great number of molecules, just as so many of my colleagues (students, teachers, researchers, etc.) interested in chemistry did (and do today). I showed those molecules on my lectures, at conferences, in papers, book chapters, and patent applications. My intention with making available of many of the molecules I drew in editable formats is to save time and energy for anyone interested in pesticide chemistry, biochemistry, environmental behavior, etc.

Methods

The two-dimensional sk2 files of the pesticide molecules were created by using ChemSketch 12.0 (Advanced Chemistry Development, Inc., Toronto, Ontario, Canada, www.acdlabs.com, 2015) and the three-dimensional MDL mol files were produced by ArgusLab software.

The sk2 and MLD mol chemical structure files of the pesticide active ingredients are freely downloadable from this website. My only request is that, if you use these files, please refer to this paper in your presentation / publication / lecture / whatever the following way:
Tamas Komives (2017) "Editable chemical structure files (sk2 and MDL mol) of pesticide active ingredients". Ecocycles 3(1) 3-6. doi: 10.19040/ecocycles.v3i1.64

Of course, users are free to change the molecules for any purpose they like: the possibilities are almost endless (change the format, the atoms, the bonds, the stereochemistry, etc.).

To download a molecule's sk2 or MDL mol file please click on sk2 or mol links beside the active ingredients in the Tables below.

And, to my regret, yes, there may be mistakes in the structures. If you find one (two, three, a lot), please let me know (see my e-mail address above): I will correct the structure(s) as quickly as I can.

For crosschecking the chemical structures in the Tables and also for specific information on individual pesticide active ingredients I strongly recommend the readers to consult Alan Wood's excellent and comprehensive website entitled "Compendium of Pesticide Common Names".


Table 1. Editable molecule files (sk2 and MDL mol, all zipped) of herbicide active ingredients
2,4-D sk2 mol
acetochlor sk2 mol
acifluorfen sk2 mol
alachlor sk2 mol
amicarbazone sk2 mol
amidosulfuron sk2 mol
aminocyclopyrachlor sk2 mol
aminopyralid sk2 mol
atrazine sk2 mol
beflubutamid sk2 mol
bencarbazone sk2 mol
benfluralin sk2 mol
benthiocarb sk2 mol
benzobicyclon sk2 mol
bilanafos sk2 mol
bicyclopyrone sk2 mol
bifenox sk2 mol
bromoxynil sk2 mol
butachlor sk2 mol
butafenacil sk2 mol
butylate sk2 mol
carfentrazone sk2 mol
CDAA sk2 mol
chlorbromuron sk2 mol
chloridazon sk2 mol
chloroxuron sk2 mol
chlorsulfuron sk2 mol
chlortoluron sk2 mol
cinidon-ethyl sk2 mol
clethodim sk2 mol
clomazone sk2 mol
cyanazine sk2 mol
cyclanilide sk2 mol
cycloate sk2 mol
cycloxydim sk2 mol
desmedipham sk2 mol
dicamba sk2 mol
dichlobenil sk2 mol
diclofop-methyl sk2 mol
diethatyl-ethyl sk2 mol
diflufenican sk2 mol
diflufenzopyr sk2 mol
dimefuron sk2 mol
dimethachlor sk2 mol
dimethenamid sk2 mol
dimethenamid-p sk2 mol
diuron sk2 mol
EPTC sk2 mol
ethalfluralin sk2 mol
ethoxyfen-ethyl sk2 mol
ethoxysulfuron sk2 mol
fenoxasulfone sk2 mol
fentrazamide sk2 mol
flazasulfuron sk2 mol
florasulam sk2 mol
florpyrauxyfen-benzyl sk2 mol
fluazolate sk2 mol
flucarbazone sk2 mol
flucetosulfuron sk2 mol
flufenpyr-ethyl sk2 mol
flumetralin sk2 mol
flumetsulam sk2 mol
flumiclorac-pentyl sk2 mol
flumioxazin sk2 mol
flupyrsulfuron-methyl sk2 mol
flurochloridone sk2 mol
fluthiacet-methyl sk2 mol
fomesafen sk2 mol
glufosinate sk2 mol
glyphosate sk2 mol
halauxifen-methyl sk2 mol
haloxyfop-methyl sk2 mol
haloxyfop-p sk2 mol
hexazinone sk2 mol
imazamethabenz-methyl sk2 mol
imazamox sk2 mol
imazapyr sk2 mol
imazaquin sk2 mol
imazethapyr sk2 mol
indaziflam sk2 mol
ioxynil sk2 mol
isopropalin sk2 mol
isoproturon sk2 mol
isoxaben sk2 mol
isoxaflutole sk2 mol
lenacil sk2 mol
linuron sk2 mol
MCPA sk2 mol
MCPB sk2 mol
mecoprop sk2 mol
mesosulfuron-methyl sk2 mol
mesotrione sk2 mol
metamifop sk2 mol
metamitron sk2 mol
metazachlor sk2 mol
metazosulfuron sk2 mol
methabenzthiazuron sk2 mol
metobromuron sk2 mol
metolachlor sk2 mol
metolachlor-s sk2 mol
metosulam sk2 mol
metoxuron sk2 mol
metribuzin sk2 mol
molinate sk2 mol
monolinuron sk2 mol
naptalam sk2 mol
norflurazon sk2 mol
orthosulfamuron sk2 mol
oxadiargyl sk2 mol
oxadiazon sk2 mol
oxaziclomefone sk2 mol
oxyfluorfen sk2 mol
paraquat sk2 mol
pendimethalin sk2 mol
penoxsulam sk2 mol
pentoxazone sk2 mol
pethoxamid sk2 mol
phenmedipham sk2 mol
picolinafen sk2 mol
pinoxaden sk2 mol
propachlor sk2 mol
propanil sk2 mol
propoxycarbazone sk2 mol
pyraflufen-ethyl sk2 mol
pyrasulfotole sk2 mol
pyribenzoxim sk2 mol
pyridate sk2 mol
pyriftalid sk2 mol
pyrimisulfan sk2 mol
pyroxasulfone sk2 mol
pyroxsulam sk2 mol
saflufenacil sk2 mol
sethoxydim sk2 mol
sulcotrione sk2 mol
sulfentrazone sk2 mol
tefuryltrione sk2 mol
tembotrione sk2 mol
tepraloxydim sk2 mol
terbacil sk2 mol
thiencarbazone-methyl sk2 mol
topramezone sk2 mol
tralkoxydim sk2 mol
trifloxysulfuron sk2 mol
trifluralin sk2 mol
tritosulfuron sk2 mol
vernolate sk2 mol


Table 2. Editable molecule files (sk2 and MDL mol, all zipped) of fungicide active ingredients
acibenzolar-S-methyl sk2 mol
ametoctradin sk2 mol
amisulbrom sk2 mol
azoxystrobin sk2 mol
benalaxyl sk2 mol
benalaxyl-M sk2 mol
benomyl sk2 mol
benthiavalicarb-isopropyl sk2 mol
benzovindiflupyr sk2 mol
bitertanol sk2 mol
bixafen sk2 mol
boscalid sk2 mol
bromuconazole sk2 mol
bupirimate sk2 mol
carbendazim sk2 mol
carboxin sk2 mol
chlorothalonil sk2 mol
coumoxystrobin sk2 mol
cyazofamid sk2 mol
cyflufenamid sk2 mol
cymoxanil sk2 mol
cyproconazole sk2 mol
cyprodinil sk2 mol
dichlobenzthiazox sk2 mol
dichlofluanid sk2 mol
diclobutrazol sk2 mol
diclocymet sk2 mol
difenoconazole sk2 mol
diflumetorim sk2 mol
dimethomorph sk2 mol
dimoxystrobin sk2 mol
diniconazole sk2 mol
dinocap sk2 mol
dithianon sk2 mol
dodemorph sk2 mol
epoxyconazole sk2 mol
ethaboxam sk2 mol
famoxadone sk2 mol
fenamidone sk2 mol
fenarimol sk2 mol
fenhexamid sk2 mol
fenoxasulfone sk2 mol
fenpiclonil sk2 mol
fenpropimorph sk2 mol
fenpyrazamine sk2 mol
fluazinam sk2 mol
fludioxonil sk2 mol
flumorph sk2 mol
fluopicolide sk2 mol
fluopyram sk2 mol
fluoxastrobin sk2 mol
fluquinconazole sk2 mol
flusilazole sk2 mol
flutriafol sk2 mol
fluxapyroxad sk2 mol
folpet sk2 mol
fuberidazole sk2 mol
furametpyr sk2 mol
hexaconazole sk2 mol
hymexazol sk2 mol
imazalil sk2 mol
ipconazole sk2 mol
iprodione sk2 mol
iprovalicarb sk2 mol
isofetamid sk2 mol
isoprothiolane sk2 mol
isopyrazam sk2 mol
isotianil sk2 mol
kresoxim-methyl sk2 mol
mandestrobin sk2 mol
mandipropamid sk2 mol
meptyldinocap sk2 mol
metalaxyl sk2 mol
metalaxyl-M sk2 mol
metconazole sk2 mol
metrafenone sk2 mol
myclobutanil sk2 mol
nabam sk2 mol
nuarimol sk2 mol
orysastrobin sk2 mol
oxadixyl sk2 mol
oxathiapiprolin sk2 mol
oxicarboxin sk2 mol
penconazole sk2 mol
pencycuron sk2 mol
penflufen sk2 mol
penthiopyrad sk2 mol
picoxystrobin sk2 mol
prochloraz sk2 mol
procimidone sk2 mol
propiconazole sk2 mol
proquinazid sk2 mol
prothioconazole sk2 mol
pydiflumetofen sk2 mol
pyraclostrobin sk2 mol
pyribencarb sk2 mol
pyrifenox sk2 mol
pyrimethanil sk2 mol
pyriofenone sk2 mol
quinomethionat sk2 mol
quinoxyfen sk2 mol
sedaxane sk2 mol
silthiofam sk2 mol
spiroxamine sk2 mol
tebuconazole sk2 mol
tetraconazole sk2 mol
thiabendazole sk2 mol
thifluzamide sk2 mol
thiophanate-methyl sk2 mol
TMTD sk2 mol
tolilfluanid sk2 mol
tralopyril sk2 mol
triadimefon sk2 mol
triadimenol sk2 mol
triazoxide sk2 mol
tridemorph sk2 mol
trifloxistrobin sk2 mol
triflumizole sk2 mol
triforine sk2 mol
triticonazole sk2 mol
valifenalate sk2 mol
vinclozolin sk2 mol
ziram sk2 mol
zoxamide sk2 mol


Table 3. Editable molecule files (sk2 and MDL mol) of insecticide and acaricide active ingredients
acephate sk2 mol
acetamiprid sk2 mol
acrinathrin sk2 mol
aldicarb sk2 mol
alpha-cypermethrin sk2 mol
amidoflumet sk2 mol
amitraz sk2 mol
azinphos-methyl sk2 mol
bendiocarb sk2 mol
benfuracarb sk2 mol
bensultap sk2 mol
beta-cyfluthrin sk2 mol
beta-cypermethrin sk2 mol
bifenazate sk2 mol
bifenthrin sk2 mol
bioallethrin sk2 mol
bioresmethrin sk2 mol
buprofezin sk2 mol
butoxycarboxim sk2 mol
carbaryl sk2 mol
carbofuran sk2 mol
carbosulfan sk2 mol
cartap sk2 mol
chlorantraniliprole sk2 mol
chlorfluazuron sk2 mol
chlorpyrifos sk2 mol
chlorpyrifos-methyl sk2 mol
chromafenozide sk2 mol
clofentezin sk2 mol
clothianidin sk2 mol
cyantraniliprole sk2 mol
cyenopyrafen sk2 mol
cyhexatin sk2 mol
cypermethrin sk2 mol
cyromazine sk2 mol
DDT sk2 mol
deltamethrin sk2 mol
diafenthiuron sk2 mol
diazinone sk2 mol
dichlorvos sk2 mol
diflovidazin sk2 mol
diflubenzuron sk2 mol
dimefluthrin sk2 mol
dimethoate sk2 mol
dinotefuran sk2 mol
dioxacarb sk2 mol
DNOC sk2 mol
endosulfan sk2 mol
esfenvalerate sk2 mol
ethiprole sk2 mol
etofenprox sk2 mol
etoxazole sk2 mol
etrimfos sk2 mol
fenazaquin sk2 mol
fenitrothion sk2 mol
fenoxycarb sk2 mol
fenpropathrin sk2 mol
fenpyroximate sk2 mol
fenthion sk2 mol
fenvalerate sk2 mol
fipronil sk2 mol
flonicamid sk2 mol
flubendiamide sk2 mol
flucycloxuron sk2 mol
flufenerim sk2 mol
flufenoxuron sk2 mol
flupyradifurone sk2 mol
formothion sk2 mol
halofenozide sk2 mol
heptenophos sk2 mol
hexaflumuron sk2 mol
hexythiazox sk2 mol
imidacloprid sk2 mol
indoxacarb sk2 mol
lambda-cyhalothrin sk2 mol
lindane sk2 mol
lufenuron sk2 mol
malathion sk2 mol
metaflumizone sk2 mol
methamidophos sk2 mol
methidathion sk2 mol
methiocarb sk2 mol
methomyl sk2 mol
methoxyfenozide sk2 mol
metofluthrin sk2 mol
momfluorothrin sk2 mol
nereistoxin sk2 mol
nicarbazin sk2 mol
nicotine sk2 mol
nitenpyram sk2 mol
noviflumuron sk2 mol
oxamyl sk2 mol
oxydemeton-methyl sk2 mol
paraoxon sk2 mol
parathion sk2 mol
parathion-methyl sk2 mol
permethrin sk2 mol
phenthoate sk2 mol
phorate sk2 mol
phosalone sk2 mol
phosmet sk2 mol
phosmethylan sk2 mol
phosphamidon sk2 mol
phosthiazat sk2 mol
pirimicarb sk2 mol
pirimiphos-methyl sk2 mol
profluthrin sk2 mol
propargite sk2 mol
pymetrozine sk2 mol
pyrazophos sk2 mol
pyrethrin-I sk2 mol
pyridaben sk2 mol
pyridafenthion sk2 mol
pyrifluquinazon sk2 mol
pyriproxyfen sk2 mol
quinalphos sk2 mol
spirotetramat sk2 mol
sulfotep sk2 mol
sulfoxaflor sk2 mol
tebufenozide sk2 mol
tebufenpyrad sk2 mol
teflubenzuron sk2 mol
TEPP sk2 mol
terbuphos sk2 mol
tetradyfon sk2 mol
tetramethrin sk2 mol
thiacloprid sk2 mol
thiamethoxam sk2 mol
thiocyclam sk2 mol
triazamate sk2 mol
triazophos sk2 mol
triflumuron sk2 mol
zeta-cypermethrin sk2 mol


Table 4. Editable molecule files (sk2 and MDL mol, all zipped) of herbicide safener active ingredients
AD-67 sk2 mol
benoxacor sk2 mol
BPCMS sk2 mol
cloquintocet-mexyl sk2 mol
cumyluron sk2 mol
cyometrinil sk2 mol
cyprosulfamide sk2 mol
daimuron sk2 mol
dichlormid sk2 mol
dicyclonon sk2 mol
dietholate sk2 mol
dimepiperate sk2 mol
fenclorazole-ethyl sk2 mol
fenclorim sk2 mol
flurazole sk2 mol
fluxofenim sk2 mol
furilazole sk2 mol
isoxaben sk2 mol
isoxadifen-ethyl sk2 mol
jiecaowan (former name: MG-191) sk2 mol
mefenpyr-diethyl sk2 mol
mephenate sk2 mol
methoxyphenone sk2 mol
naphthalic-anhydride sk2 mol
oxabetrinil sk2 mol


Disclaimer. The information contained in this directory is for general information purposes only. While I endeavor to keep the information up to date and correct, I make no representations or warranties of any kind about the accuracy with respect to the information here.
Tamas Komives

Acknowledgement. The generous help of Mr. Bela Keresztfalvi in the preparation of this webpage is gratefully acknowledged.