Code/trivial name	Chemical name/SMILES notation	Structural formula
Hexachlorobenzene (HCB)	Hexachlorobenzene ClC1 = C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
Decachlorobiphenyl (DCB)	2,2’,3,3’,4,4’,5,5’,6,6’‐decachloro‐1,1’‐biphenyl ClC1 = C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2 = C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl
SDS‐3701, R182281, C5 4‐ Hydroxy‐2,5,6‐Trichloro‐1,3‐Dicyanobenzene	2,4,5‐trichloro‐6‐hydroxybenzene‐1,3‐dicarbonitrile N#CC1 = C(Cl)C(Cl)=C(O)C(C#N)=C1Cl
R417888 M12 VIS01 R6 Compound 10 U6 CSCC890840	2‐carbamoyl‐3,5,6‐trichloro‐4‐cyanobenzene‐1‐sulfonic acid ClC1 = C(C#N)C(Cl)=C(Cl)C(S(=O)(O)=O)=C1C(N)=O
R419492 SYN548765 M8 R15 Compound 12 CSCA655149	4‐carbamoyl‐2,5‐dichloro‐6‐cyanobenzene‐1,3‐disulfonic acid O=S(C1 = C(C#N)C(Cl)=C(C(N)=O)C(S(=O)(O)=O)=C1Cl)(O)=O
SYN507900 SDS‐66882 CSCC210323	2,3,6‐trichloro‐5‐cyano‐4‐hydroxybenzamide O=C(C1 = C(C(Cl)=C(C(C#N)=C1Cl)O)Cl)N
R611965 M5 SDS‐46851 R14 Compound 4	3‐carbamoyl‐2,4,5‐trichlorobenzoic acid O=C(O)C1 = CC(Cl)=C(Cl)C(C(N)=O)=C1Cl
R611966 SDS 47523 Compound 5	2,4,5‐trichloro‐3‐cyanobenzamide Clc1c(C#N)c(Cl)c(cc1Cl)C(N)=O
R418503 M13 R8 Compound 11 CSCA654600 SYN548708 (Na salt)	2,5‐cichloro‐4,6‐dicyanobenzene‐1,3‐disulfonic acid O=S(C1 = C(C#N)C(Cl)=C(C#N)C(S(=O)(O)=O)=C1Cl)(O)=O
R471811 M4 R7 Compound 13 CSCA202566 SYN548766	Sodium 2,4‐dicarbamoyl‐3,5,6‐trichlorobenzene‐1‐sulfonate O=S(C1 = C(Cl)C(Cl)=C(C(N)=O)C(Cl)=C1C(N)=O)([O‐])=O.[Na+]
SYN548008 SYN548738 M3 CSCY735822	4,6‐dicarbamoyl‐2,5‐dichlorobenzene‐1,3‐disulfonic acid O=S(C1 = C(C(N)=O)C(Cl)=C(C(N)=O)C(S(=O)(O)=O)=C1Cl)(O)=O
SYN548580 R12 CSDB870985	2,4,5‐trichloro‐6‐hydroxy‐benzene‐1,3‐dicarboxamide NC(=O)c1c(O)c(Cl)c(Cl)c(C(=O)N)c1Cl
M2	Unknown
SYN548581 SYN548764 M11 CSDB870988	4‐carbamoyl‐2,3,5‐trichloro‐6‐cyanobenzene‐1‐sulfonic acid Clc1c(C(N)=O)c(Cl)c(C#N)c(c1Cl)S(=O)(=O)O
R611968 M9 SDS‐47525 R5	2,4,5‐trichloro‐3‐cyano‐6‐hydroxybenzamide O=C(N)C1 = C(O)C(Cl)=C(Cl)C(C#N)=C1Cl
R611553 R4 Compound 9 CSCC926922	2,3,5‐trichloro‐4,6‐dicyanobenzene‐1‐sulfonic acid O=S(C1 = C(Cl)C(Cl)=C(C#N)C(Cl)=C1C#N)(O)=O
R613636 SDS‐47525 M14 SDS‐19221 R2 Compound 3 CSCC548417	2,3,4,6‐tetrachloro‐5‐cyanobenzamide O=C(N)C1 = C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl
R613800 C15	2,5‐dichloro‐4,6‐bis(sulfanyl)benzene‐1,3‐dicarbonitrile N#CC1 = C(S)C(Cl)=C(S)C(C#N)=C1Cl
SDS‐3316	5‐chloro‐2,4,6‐trimethoxybenzene‐1,3‐dicarbonitrile N#CC1 = C(OC)C(Cl)=C(OC)C(C#N)=C1OC
R613801 PD2 SDS 005473 MM230 C‐1 CSAA509968 AGR359‐025 CNIL/14	2,4,5‐trichlorobenzene‐1,3‐dicarbonitrile N#CC1 = CC(Cl)=C(Cl)C(C#N)=C1Cl
R611967 SDS 47524 Compound 6	2,3,6‐trichloro‐5‐cyanobenzamide O=C(N)C1 = C(Cl)C(Cl)=CC(C#N)=C1Cl
SYN546671 R613803 C6	2,4,5‐trichloro‐6‐sulfanylbenzene‐1,3‐dicarbonitrile N#CC1 = C(S)C(Cl)=C(Cl)C(C#N)=C1Cl
SYN546872 VIS‐02, R3	2,4,5,6‐tetrachlorobenzene‐1,3‐dicarboxamide O=C(C1 = C(Cl)C(Cl)=C(Cl)C(C(N)=O)=C1Cl)N
SYN546934 MM196	4,5‐dichloro‐1,3‐dicyanobenzene N#CC1 = CC(C#N)=CC(Cl)=C1Cl or 4,6‐dichloro‐1,3‐dicyanobenzene N#CC1 = CC(C#N)=C(Cl)C=C1Cl or 2,4‐dichloro‐1,3‐dicyanobenzene N#CC1 = C(Cl)C(C#N)=CC=C1Cl or 5,6‐dichloro‐1,3‐dicyanobenzene N#CC1 = CC(C#N)=C(Cl)C(Cl)=C1 or 2,5‐dichloro‐1,3‐dicyanobenzene N#CC1 = C(Cl)C(C#N)=CC(Cl)=C1
R613841 SDS67042, compound 8	4,6,7‐trichloro‐3‐oxo‐2,3‐dihydro‐1,2‐benzothiazole‐5‐carbonitrile Clc2c1SNC(=O)c1c(Cl)c(C#N)c2Cl
R613842 SDS67042‐sulfoxide	4,6,7‐trichloro‐1,3‐dioxo‐2,3‐dihydro‐1H‐1□4,2‐benzothiazole‐5‐carbonitrile Clc1c2c(c(Cl)c(C#N)c1Cl)C(=O)NS2 = O
M7	Unknown
M10	Unknown
PD1 R613911	2,5‐dichlorobenzene‐1,3‐dicarbonitrile Clc1 cc(C#N)c(Cl)c(c1)C#N
PD3	Unknown
PD4	Unknown
PD5 SYN549430	4,6,7‐Trichloro‐3‐oxo‐1,2‐benzoxazole‐5‐carbonitrile Clc1c(Cl)c(C#N)c(Cl)c2C(=O)NOc12
R950097 4‐amino‐2,5,6‐trichloroiso‐phthalonitrile	4‐amino‐2,5,6‐trichlorobenzene‐1,3‐dicarbonitrile Clc1c(C#N)c(Cl)c(C#N)c(N)c1Cl
U38, Unknown 38 mins U40 Unknown 40 mins	4,6‐dichloro‐7‐hydroxy‐3‐oxo‐2,3‐dihydrobenzo[d]isothiazole‐5‐carbonitrile 1‐oxide Oc1c(Cl)c(C#N)c(Cl)c(C(N2)=O)c1S2 = O or 4,7‐dichloro‐6‐hydroxy‐3‐oxo‐2,3‐dihydrobenzo[d]isothiazole‐5‐carbonitrile 1‐oxide Clc1c(O)c(C#N)c(Cl)c(C(N2)=O)c1S2 = O or 6,7‐dichloro‐4‐hydroxy‐3‐oxo‐2,3‐dihydrobenzo[d]isothiazole‐5‐carbonitrile 1‐oxide Clc1c(Cl)c(C#N)c(O)c(C(N2)=O)c1S2 = O
U44 Unknown 44 mins	2,4‐dichloro‐5‐hydroxyisophthalonitrile N#CC1 = CC(O)=C(C(C#N)=C1Cl)Cl or 2,5‐dichloro‐4‐hydroxyisophthalonitrile N#CC1 = CC(Cl)=C(C(C#N)=C1Cl)O Or 4,5‐dichloro‐2‐hydroxyisophthalonitrile N#CC1 = CC(Cl)=C(C(C#N)=C1O)Cl
SYN546677	(2R)‐2‐acetamido‐3‐[3,5‐bis[[(2R)‐2‐acetamido‐3‐hydroxy‐3‐oxo‐propyl]sulfanyl]‐4‐chloro‐2,6‐dicyano‐phenyl]sulfanyl‐propanoic acid CC(=O)N[C@@H](CSc1c(Cl)c(SC[C@H](NC(=O)C)C(=O)O)c(C#N)c(SC[C@H](NC(=O)C)C(=O)O)c1C#N)C(=O)O
SYN546673	(2S)‐2‐amino‐5‐[[(1R)‐2‐(carboxymethylamino)‐2‐oxo‐1‐[(2,3,5‐trichloro‐4,6‐dicyano‐phenyl)sulfanylmethyl]ethyl]amino]‐5‐oxo‐pentanoic acid N[C@@H](CCC(=O)N[C@@H](CSc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N)C(=O)NCC(=O)O)C(=O)O

SMILES: simplified molecular‐input line‐entry system.