| Code/trivial name a | IUPAC name/SMILES notation/InChiKey b | Structural formula c |
|---|---|---|
| Fludioxonil |
4‐(2,2‐difluoro‐1,3‐benzodioxol‐4‐yl)‐1H‐pyrrole‐3‐carbonitrile N#Cc1c[NH]cc1c1cccc2OC(F)(F)Oc12 MUJOIMFVNIBMKC‐UHFFFAOYSA‐N |
|
| SYN549129 |
1‐[2‐cyano‐1‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)ethyl]‐4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐1H‐pyrrole‐3‐carbonitrile FC1(F)Oc2cccc(c2O1)c1cn(cc1C#N)C(CC#N)c1cccc2OC(F)(F)Oc12 LBMOUDBPLOAUCA‐UHFFFAOYSA‐N |
|
| CGA192155 * |
2,2‐difluoro‐2H‐1,3‐benzodioxole‐4‐carboxylic acid O=C(O)c1cccc2OC(F)(F)Oc12 ZGAQVJDFFVTWJK‐UHFFFAOYSA‐N |
|
| CGA265378 * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐2,5‐dioxo‐2,5‐dihydro‐1H‐pyrrole‐3‐carbonitrile N#CC=1C(=O)NC(=O)C=1c1cccc2OC(F)(F)Oc12 HWAHFPOFQKRSCB‐UHFFFAOYSA‐N |
|
| CGA339833 * |
3‐carbamoyl‐2‐cyano‐3‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)oxirane‐2‐carboxylic acid O=C(O)C1(C#N)OC1(c1cccc2OC(F)(F)Oc12)C(N)=O CIDOWFUMBJPVMD‐UHFFFAOYSA‐N |
|
| SYN545245 * |
3‐cyano‐2‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)propanoic acid O=C(O)C(CC#N)c1cccc2OC(F)(F)Oc12 KTKXZWYHYALRGX‐UHFFFAOYSA‐N |
|
| CGA335892 * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐1‐hydroxy‐1H‐pyrrole‐3‐carbonitrile N#Cc1cn(O)cc1c1cccc2OC(F)(F)Oc12 OTVSARSJPXPKIO‐UHFFFAOYSA‐N |
|
| SYN518576 * |
4‐(2,2‐difluoro‐7‐hydroxy‐2H‐1,3‐benzodioxol‐4‐yl)‐1H‐pyrrole‐3‐carbonitrile N#Cc1c[NH]cc1c1ccc(O)c2OC(F)(F)Oc12 MEGTXAJTJZODPX‐UHFFFAOYSA‐N |
|
| SYN518577 * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐2‐hydroxy‐1H‐pyrrole‐3‐carbonitrile N#Cc1c(O)[NH]cc1c1cccc2OC(F)(F)Oc12 BVCXNOCVYHENJL‐UHFFFAOYSA‐N |
|
| SYN518578 * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐5‐hydroxy‐1H‐pyrrole‐3‐carbonitrile N#Cc1c[NH]c(O)c1c1cccc2OC(F)(F)Oc12 HUSIGEYGZGWULP‐UHFFFAOYSA‐N |
|
| CGA173506 lactic acid * (SYN551031) |
3‐[3‐cyano‐4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐1H‐pyrrol‐1‐yl]‐2‐hydroxypropanoic acid O=C(O)C(O)Cn1cc(C#N)c(c1)c1cccc2OC(F)(F)Oc12 JXJHRNRACRJPTN‐UHFFFAOYSA‐N |
|
| CGA308103 * |
2‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐2‐hydroxyacetamide NC(=O)C(O)c1cccc2OC(F)(F)Oc12 LOURJZKOYFFLRL‐UHFFFAOYSA‐N |
|
| CGA344624 * |
2‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐2‐oxoacetamide NC(=O)C(=O)c1cccc2OC(F)(F)Oc12 IKSJIDNOVDAETJ‐UHFFFAOYSA‐N |
|
| CGA344623 * |
4‐amino‐2‐cyano‐3‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐4‐oxobutanoic acid NC(=O)C(c1cccc2OC(F)(F)Oc12)C(C#N)C(=O)O QAYPGUMLQXOGDR‐UHFFFAOYSA‐N |
|
| SYN518581 * |
4‐amino‐2‐cyano‐3‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐3‐hydroxy‐4‐oxobutanoic acid NC(=O)C(O)(c1cccc2OC(F)(F)Oc12)C(C#N)C(=O)O NHBRJRFIPIPOGO‐UHFFFAOYSA‐N |
|
| SYN518579 * and SYN518579 tautomer * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐5‐hydroxy‐2‐oxo‐2,5‐dihydro‐1H‐pyrrole‐3‐carbonitrile N#CC=1C(=O)NC(O)C=1c1cccc2OC(F)(F)Oc12 FGODVDFOKONXRQ‐UHFFFAOYSA‐N 4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐2‐hydroxy‐5‐oxo‐2,5‐dihydro‐1H‐pyrrole‐3‐carbonitrile N#CC=1C(O)NC(=O)C=1c1cccc2OC(F)(F)Oc12 VZIUETRWCWAMMM‐UHFFFAOYSA‐N |
|
| CGA227731 |
6‐hydroxy[1]benzopyrano[3,4‐c]pyrrol‐4(2H)‐one Oc1cccc2c1OC(=O)c1c[NH]cc21 VAMZFESDMDXBCB‐UHFFFAOYSA‐N |
|
| CGA308565 * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐2,5‐dioxopyrrolidine‐3‐carbonitrile O=C1NC(=O)C(C#N)C1c1cccc2OC(F)(F)Oc12 FSDHMXFTGSHLPL‐UHFFFAOYSA‐N |
|
| SYN518580 * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐1‐hydroxy‐2,5‐dioxopyrrolidine‐3‐carbonitrile O=C1N(O)C(=O)C(C#N)C1c1cccc2OC(F)(F)Oc12 MQRUOFNUHOGJJL‐UHFFFAOYSA‐N |
|
| CGA260766 * |
3‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐4‐hydroxy‐1H‐pyrrole‐2,5‐dione OC=1C(=O)NC(=O)C=1c1cccc2OC(F)(F)Oc12 OJBDAZBYGFTDSI‐UHFFFAOYSA‐N |
|
| CGA340351 * |
2,2‐difluoro‐2H‐1,3‐benzodioxole‐4‐carboxamide NC(=O)c1cccc2OC(F)(F)Oc12 LJGCAWPZURVJEZ‐UHFFFAOYSA‐N |
|
| CGA257777 * |
4‐(2,2‐difluoro‐2H‐1,3‐benzodioxol‐4‐yl)‐1H‐pyrrole‐3‐carboxylic acid O=C(O)c1c[NH]cc1c1cccc2OC(F)(F)Oc12 WPLYHFDANIMBSH‐UHFFFAOYSA‐N |
|
The name in bold is the name used in the conclusion.
ACD/Name 2021.1.3 ACD/Labs 2021.1.3 (File Version N15E41, Build 123232, 07 July 2021).
ACD/ChemSketch 2021.1.3 ACD/Labs 2021.1.3 (File Version C25H41, Build 123835, 28 August 2021).
Metabolite meets the definition of per‐ and polyfluoroalkyl substances (PFAS) based on its chemical structure, however belongs to a PFAS subgroup excluded from the ECHA PFAS restriction proposal (https://echa.europa.eu/restrictions‐under‐consideration/‐/substance‐rev/72301/term).