Canonical_QSARr
stringlengths 1
314
| CATMoS_LD50_mgkg
float64 0.01
10k
| num_ghose_violations
float64 0
4
| num_lead_likeness_violations
float64 0
3
| num_lipinski_violations
float64 0
4
| molecular_mass
float64 12
2.29k
| num_carbon_atoms
float64 0
132
| num_oxygen_atoms
float64 0
46
| SMILES
stringlengths 1
314
| log10_LD50
float64 -2
4
| Name
stringlengths 3
196
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|
OCCN1CN(CN(C1)CCO)CCO | 937 | 3 | 1 | 0 | 219.285 | 9 | 3 | OCCN1CN(CN(C1)CCO)CCO | 2.97174 | 1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol |
OCCN1CNC(=S)NC1 | 3,500 | 3 | 2 | 0 | 161.23 | 5 | 1 | OCCN1CNC(=S)NC1 | 3.544068 | 1,3,5-Triazine-2(1H)-thione, tetrahydro-5-(2-hydroxyethyl)- |
OCCNC(=O)C=CC1C=CC=CC=1 | 3,000 | 4 | 2 | 0 | 191.23 | 11 | 2 | OCCNC(=O)C=CC1C=CC=CC=1 | 3.477121 | Idrocilamide |
OCCNC1=CC=C(NCCO)C2=C1C(=O)C1=CC=CC=C1C2=O | 7,500 | 4 | 2 | 0 | 326.352 | 18 | 4 | OCCNC1=CC=C(NCCO)C2=C1C(=O)C1=CC=CC=C1C2=O | 3.875061 | 9,10-Anthracenedione, 1,4-bis[(2-hydroxyethyl)amino]- |
OCCNC1C=CC=CC=1 | 2,595 | 3 | 2 | 0 | 137.182 | 8 | 1 | OCCNC1C=CC=CC=1 | 3.414137 | Ethanol, 2-(phenylamino)- |
OCCNC1CCCCC1 | 10,001 | 3 | 2 | 0 | 143.23 | 8 | 1 | OCCNC1CCCCC1 | 4.000043 | Ethanol, 2-(cyclohexylamino)- |
OCCNCCC1C=CC=CC=1 | 1,870 | 4 | 2 | 0 | 165.236 | 10 | 1 | OCCNCCC1C=CC=CC=1 | 3.271842 | Ethanol, 2-(phenethylamino)- |
OCCNCCCO | 3,500 | 1 | 2 | 0 | 119.164 | 5 | 2 | OCCNCCCO | 3.544068 | 3-((2-Hydroxyethyl)amino)propanol |
OCCNCCO | 460 | 0 | 2 | 0 | 105.137 | 4 | 2 | OCCNCCO | 2.662758 | Formic acid, compd. with 2,2'-iminobis[ethanol] (1:1) |
OCCNCCOC1C=CC(=CC=1)C(=C(C1C=CC=CC=1)C(F)(F)F)C1C=CC=CC=1 | 1,400 | 4 | 0 | 1 | 427.466 | 25 | 2 | OCCNCCOC1C=CC(=CC=1)C(=C(C1C=CC=CC=1)C(F)(F)F)C1C=CC=CC=1 | 3.146128 | null |
OCCO | 7,813 | 0 | 2 | 0 | 62.068 | 2 | 2 | OCCO | 3.892818 | Ethylene glycol |
OCCOC1=CC(Cl)=C(Cl)C=C1Cl | 1,500 | 4 | 2 | 0 | 241.501 | 8 | 2 | OCCOC1=CC(Cl)=C(Cl)C=C1Cl | 3.176091 | Fenteracol [ISO] |
OCCOC1=NN(C2N=CC=CC=21)C1C=C(C=CC=1)C(F)(F)F | 1,000 | 4 | 3 | 0 | 323.274 | 15 | 2 | OCCOC1=NN(C2N=CC=CC=21)C1C=C(C=CC=1)C(F)(F)F | 3 | Ethanol, 2-((1-(3-(trifluoromethyl)phenyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)oxy)- (9CI) |
OCCOC1C=CC(=CC=1)OCCO | 6,251 | 4 | 1 | 0 | 198.218 | 10 | 4 | OCCOC1C=CC(=CC=1)OCCO | 3.795949 | 2,2'-[1,4-Phenylenebis(oxy)]diethanol |
OCCOC1C=CC=CC=1 | 2,247 | 2 | 2 | 0 | 138.166 | 8 | 2 | OCCOC1C=CC=CC=1 | 3.351603 | 2-Phenoxyethanol |
OCCOCC1C=CC=CC=1 | 1,190 | 3 | 2 | 0 | 152.193 | 9 | 2 | OCCOCC1C=CC=CC=1 | 3.075547 | Ethanol, 2-(phenylmethoxy)- |
OCCOCCCl | 6,300 | 1 | 2 | 0 | 124.567 | 4 | 2 | OCCOCCCl | 3.799341 | Ethanol, 2-(2-chloroethoxy)- |
OCCOCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1 | 826.666667 | 4 | 1 | 0 | 374.912 | 21 | 2 | OCCOCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1 | 2.91733 | Hydroxyzine |
OCCOCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC=CC=1 | 840 | 4 | 2 | 0 | 340.467 | 21 | 2 | OCCOCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC=CC=1 | 2.924279 | Decloxizine |
OCCOCCN1CCN(CCOC(C2=CC=C(Cl)C=C2)C2C=CC=CC=2)CC1 | 800 | 4 | 1 | 0 | 418.965 | 23 | 3 | OCCOCCN1CCN(CCOC(C2=CC=C(Cl)C=C2)C2C=CC=CC=2)CC1 | 2.90309 | null |
OCCOCCO | 10,001 | 0 | 2 | 0 | 106.121 | 4 | 3 | OCCOCCO | 4.000043 | Diethylene glycol |
OCCOCCOC(=O)C1C=CC=CC=1NC1C=C(C=CC=1)C(F)(F)F | 292 | 4 | 0 | 0 | 369.339 | 18 | 4 | OCCOCCOC(=O)C1C=CC=CC=1NC1C=C(C=CC=1)C(F)(F)F | 2.465383 | Etofenamate |
OCCOCCOC(=O)CCl | 770 | 3 | 2 | 0 | 182.603 | 6 | 4 | OCCOCCOC(=O)CCl | 2.886491 | Kuscide |
OCCOCCOC1C=CC=CC=1 | 3,136 | 4 | 2 | 0 | 182.219 | 10 | 3 | OCCOCCOC1C=CC=CC=1 | 3.496376 | Diethylene glycol monophenyl ether |
OCCOCCOCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1 | 920 | 4 | 1 | 0 | 418.965 | 23 | 3 | OCCOCCOCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1 | 2.963788 | null |
OCCOCCOCCO | 10,001 | 1 | 1 | 0 | 150.174 | 6 | 4 | OCCOCCOCCO | 4.000043 | Triethylene glycol |
OCCOCCOCCOCCO | 10,001 | 3 | 1 | 0 | 194.227 | 8 | 5 | OCCOCCOCCOCCO | 4.000043 | Tetraethylene glycol |
OCCOCCOCCOCCOC1C=CC=CC=1 | 1,260 | 4 | 2 | 0 | 270.325 | 14 | 5 | OCCOCCOCCOCCOC1C=CC=CC=1 | 3.100371 | 2-(2-(2-(2-Phenoxyethoxy)ethoxy)ethoxy)ethanol |
OCCOCCOCCOCCOCCOCCO | 10,001 | 3 | 2 | 0 | 282.333 | 12 | 7 | OCCOCCOCCOCCOCCOCCO | 4.000043 | Hexaethylene glycol |
OCCOCCOCCOCCOCCOCCOCCOCCOCCO | 10,001 | 3 | 1 | 0 | 414.492 | 18 | 10 | OCCOCCOCCOCCOCCOCCOCCOCCOCCO | 4.000043 | Nonaethylene glycol |
OCCS | 290 | 1 | 2 | 0 | 78.136 | 2 | 1 | OCCS | 2.462398 | 2-Mercaptoethanol sodium salt |
OCCS(=O)(=O)C1C=CC(=CC=1)NS(=O)(=O)C1=CC2=C3NC(N=C4N=C(N=C5NC(=NC6=NC(=N3)C3=CC=C(C=C36)S(O)(=O)=O)C3=CC=C(C=C35)S(O)(=O)=O)C3=CC=C(C=C34)S(O)(=O)=O)=C2C=C1 | 10,000 | 1 | 0 | 3 | 1,018.04 | 40 | 14 | OCCS(=O)(=O)C1C=CC(=CC=1)NS(=O)(=O)C1=CC2=C3NC(N=C4N=C(N=C5NC(=NC6=NC(=N3)C3=CC=C(C=C36)S(O)(=O)=O)C3=CC=C(C=C35)S(O)(=O)=O)C3=CC=C(C=C34)S(O)(=O)=O)=C2C=C1 | 4 | null |
OCCS(=O)(=O)CCO | 3,750 | 0 | 2 | 0 | 154.187 | 4 | 4 | OCCS(=O)(=O)CCO | 3.574031 | 2,2'-Sulfonyl bisethanol |
OCCS(=O)(=O)CS(=O)(=O)CCO | 3,200 | 3 | 1 | 0 | 232.279 | 5 | 6 | OCCS(=O)(=O)CS(=O)(=O)CCO | 3.50515 | Ethanol, 2,2'-[methylenebis(sulfonyl)]bis- |
OCCS(O)(=O)=O | 6,251 | 0 | 2 | 0 | 126.133 | 2 | 4 | OCCS(O)(=O)=O | 3.795949 | Ethanesulfonic acid, 2-hydroxy-, potassium salt (1:1) |
OCCSCCO | 6,610 | 1 | 2 | 0 | 122.189 | 4 | 2 | OCCSCCO | 3.820201 | 2,2'-Thiobisethanol |
OCCSSCCO | 173 | 1 | 2 | 0 | 154.256 | 4 | 2 | OCCSSCCO | 2.238046 | 2-Hydroxyethyl disulfide |
OCC[N+](CCO)(CCO)CCO | 2,250 | 3 | 1 | 0 | 194.251 | 8 | 4 | OCC[N+](CCO)(CCO)CCO | 3.352183 | Ethanaminium, 2-hydroxy-N,N,N-tris(2-hydroxyethyl)-, bromide (1:1) |
OCN1C(=O)OC2C=C(Cl)C=CC1=2 | 2,800 | 3 | 2 | 0 | 199.593 | 8 | 3 | OCN1C(=O)OC2C=C(Cl)C=CC1=2 | 3.447158 | 2(3H)-Benzoxazolone, 6-chloro-3-(hydroxymethyl)- |
OCN1C(NC(=O)NCNC(=O)NC2C(=O)NC(=O)N2CO)C(=O)NC1=O | 10,001 | 3 | 1 | 0 | 388.297 | 11 | 8 | OCN1C(NC(=O)NCNC(=O)NC2C(=O)NC(=O)N2CO)C(=O)NC1=O | 4.000043 | Imidazolidinyl urea |
OCN1C2C(N(CO)C(=O)N2CO)N(CO)C1=O | 7,500 | 3 | 2 | 0 | 262.222 | 8 | 6 | OCN1C2C(N(CO)C(=O)N2CO)N(CO)C1=O | 3.875061 | Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)- |
OCNC(=O)N(CO)C1C(=O)N(CO)C(=O)N1CO | 3,425 | 3 | 2 | 0 | 278.221 | 8 | 7 | OCNC(=O)N(CO)C1C(=O)N(CO)C(=O)N1CO | 3.534661 | Diazolidinyl urea |
OCNC(=O)NCO | 4,950 | 0 | 2 | 0 | 120.108 | 3 | 3 | OCNC(=O)NCO | 3.694605 | Dimethylolurea |
OCNC(=S)C1C(Cl)=CC=CC=1Cl | 3,500 | 4 | 2 | 0 | 236.123 | 8 | 1 | OCNC(=S)C1C(Cl)=CC=CC=1Cl | 3.544068 | Benzamide, 2,6-dichloro-N-(hydroxymethyl)thio- |
OCNCC(O)=O | 1,150 | 0 | 2 | 0 | 105.093 | 3 | 3 | OCNCC(O)=O | 3.060698 | N-(Hydroxymethyl)glycine |
OCOCCOCO | 760 | 0 | 2 | 0 | 122.12 | 4 | 4 | OCOCCOCO | 2.880814 | 1,2-Bis[hydroxymethoxy]ethane |
OCP(=O)(CO)CO | 3,500 | 0 | 2 | 0 | 140.075 | 3 | 4 | OCP(=O)(CO)CO | 3.544068 | Tris(hydroxymethyl)phosphine oxide |
OCP(CO)CO | 178 | 0 | 2 | 0 | 124.076 | 3 | 3 | OCP(CO)CO | 2.25042 | Methanol, phosphinidynetris- |
OCS(O)(=O)=O | 3,200 | 0 | 2 | 0 | 112.106 | 1 | 4 | OCS(O)(=O)=O | 3.50515 | Hydroxymethanesulfonic acid |
OCS(O)=O | 7,500 | 0 | 2 | 0 | 96.107 | 1 | 3 | OCS(O)=O | 3.875061 | Hydroxymethanesulfinic acid |
OC[P+](CO)(CO)CO | 204 | 1 | 1 | 0 | 155.11 | 4 | 4 | OC[P+](CO)(CO)CO | 2.30963 | Tetrakis(hydroxymethyl)phosphonium |
ON(N=O)C1C=CC=CC=1 | 344.5 | 1 | 2 | 0 | 138.126 | 6 | 2 | ON(N=O)C1C=CC=CC=1 | 2.537189 | 1-Hydroxy-2-oxo-1-phenylhydrazine |
ON1C=CC=CC1=O | 1,723 | 1 | 2 | 0 | 111.1 | 5 | 2 | ON1C=CC=CC1=O | 3.236285 | Hydroxypyridinone |
ON1N=NC2C=CC=CC1=2 | 3,850 | 1 | 2 | 0 | 135.126 | 6 | 1 | ON1N=NC2C=CC=CC1=2 | 3.585461 | 1H-Benzotriazol-1-ol |
ONC(=O)NC1=CC(Cl)=C(Cl)C=C1 | 1,850 | 3 | 2 | 0 | 221.043 | 7 | 2 | ONC(=O)NC1=CC(Cl)=C(Cl)C=C1 | 3.267172 | N-(3,4-Dichlorophenyl)-N'-hydroxyurea |
ONC1C=CC=CC=1 | 100 | 1 | 2 | 0 | 109.128 | 6 | 1 | ONC1C=CC=CC=1 | 2 | N-Phenylhydroxylamine |
OP(=O)C1C=CC=CC=1 | 1,345 | 1 | 2 | 0 | 142.094 | 6 | 2 | OP(=O)C1C=CC=CC=1 | 3.128722 | Phosphinic acid, phenyl-, sodium salt |
OP(O)(=O)C1C=CC=CC=1 | 3,125.5 | 1 | 2 | 0 | 158.093 | 6 | 3 | OP(O)(=O)C1C=CC=CC=1 | 3.49492 | Phosphonic acid, P-phenyl-, zinc salt (1:1) |
OP(O)(=O)CCCl | 3,550 | 1 | 2 | 0 | 144.494 | 2 | 3 | OP(O)(=O)CCCl | 3.550228 | Ethephon |
OP(O)(=O)CN(CC(O)=O)CC(O)=O | 2,237 | 3 | 1 | 0 | 227.109 | 5 | 7 | OP(O)(=O)CN(CC(O)=O)CC(O)=O | 3.349666 | Glycine, N-(carboxymethyl)-N-(phosphonomethyl)- |
OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O | 7,180 | 2 | 1 | 1 | 573.199 | 9 | 15 | OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O | 3.856124 | Diethylene triamine penta(methylene phosphonic acid), disodium salt |
OP(O)(=O)CN(CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O | 6,900 | 3 | 1 | 0 | 436.124 | 6 | 12 | OP(O)(=O)CN(CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O | 3.838849 | Phosphonic acid, [1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-, pentasodium salt |
OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O | 5,586 | 3 | 2 | 0 | 299.049 | 3 | 9 | OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O | 3.747101 | Disodium tetrahydrogen [nitrilotris(methylene)]trisphosphonate |
OP(O)(=O)OC(=CCl)C1=CC=C(Cl)C=C1Cl | 13 | 4 | 2 | 0 | 303.465 | 8 | 4 | OP(O)(=O)OC(=CCl)C1=CC=C(Cl)C=C1Cl | 1.113943 | null |
OP(O)(=O)OC1C=CC=CC=1 | 2,290 | 2 | 2 | 0 | 174.092 | 6 | 4 | OP(O)(=O)OC1C=CC=CC=1 | 3.359835 | Phosphoric acid, monophenyl ester, sodium salt (1:2) |
OP(O)(=O)OCC(Cl)(Cl)Cl | 1,375 | 2 | 2 | 0 | 229.383 | 2 | 4 | OP(O)(=O)OCC(Cl)(Cl)Cl | 3.138303 | Triclofos |
OP(O)(=O)OCC1CC(C(O)C1O)N1C=NC2=C1N=CNC2=O | 10,001 | 3 | 2 | 0 | 346.236 | 11 | 7 | OP(O)(=O)OCC1CC(C(O)C1O)N1C=NC2=C1N=CNC2=O | 4.000043 | Inosine 5'-monophosphate disodium salt hydrate |
OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C1N=CNC2=O | 10,001 | 3 | 2 | 0 | 348.208 | 10 | 8 | OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C1N=CNC2=O | 4.000043 | Disodium inosinate |
OP(OCCCl)OCCCl | 260 | 3 | 2 | 0 | 206.993 | 4 | 3 | OP(OCCCl)OCCCl | 2.414973 | Ethanol, 2-chloro-, phosphite (2:1) |
OS(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1 | 3,175 | 4 | 2 | 0 | 362.444 | 16 | 7 | OS(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1 | 3.501744 | Dicyclohexyl sulfosuccinic acid |
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 202.5 | 3 | 0 | 0 | 500.126 | 8 | 3 | OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 2.306425 | 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, ammonium salt |
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 1,965 | 2 | 3 | 0 | 300.098 | 4 | 3 | OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 3.293363 | 1-Perfluorobutanesulfonic acid |
OS(=O)(=O)C(F)(F)F | 1,251.5 | 1 | 2 | 0 | 150.077 | 1 | 3 | OS(=O)(=O)C(F)(F)F | 3.097431 | Methanesulfonic acid, trifluoro-, silver(1+) salt |
OS(=O)(=O)C1=CC(=CC=C1)N=NC1=CC=C(N=NC2C=CC(=CC=2)N(CCO)CCO)C2=CC=CC=C12 | 7,500 | 1 | 0 | 2 | 519.583 | 26 | 5 | OS(=O)(=O)C1=CC(=CC=C1)N=NC1=CC=C(N=NC2C=CC(=CC=2)N(CCO)CCO)C2=CC=CC=C12 | 3.875061 | Benzenesulfonic acid, 3-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:1) |
OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1=NC(NC2C=C(C=CC=2)S(O)(=O)=O)=NC(=N1)N(CCO)CCO)NC1N=C(NC2C=C(C=CC=2)S(O)(=O)=O)N=C(N=1)N(CCO)CCO | 1,960 | 1 | 1 | 3 | 1,077.128 | 40 | 16 | OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1=NC(NC2C=C(C=CC=2)S(O)(=O)=O)=NC(=N1)N(CCO)CCO)NC1N=C(NC2C=C(C=CC=2)S(O)(=O)=O)N=C(N=1)N(CCO)CCO | 3.292256 | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, sodium salt (1:4) |
OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1=NC(NC2C=CC=CC=2)=NC(=N1)N(CCO)CCO)NC1=NC(NC2C=CC=CC=2)=NC(=N1)N(CCO)CCO | 10,001 | 1 | 1 | 3 | 917 | 40 | 10 | OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1=NC(NC2C=CC=CC=2)=NC(=N1)N(CCO)CCO)NC1=NC(NC2C=CC=CC=2)=NC(=N1)N(CCO)CCO | 4.000043 | C.I. Fluorescent brightening agent 28 |
OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1=NC(NC2C=CC=CC=2)=NC(NC2C=CC=CC=2)=N1)NC1=NC(NC2C=CC=CC=2)=NC(NC2C=CC=CC=2)=N1 | 10,000 | 0 | 0 | 4 | 892.984 | 44 | 6 | OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1=NC(NC2C=CC=CC=2)=NC(NC2C=CC=CC=2)=N1)NC1=NC(NC2C=CC=CC=2)=NC(NC2C=CC=CC=2)=N1 | 4 | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]amino]-, sodium salt (1:2) |
OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(Cl)N=C(N=1)N(CCO)CCO)NC1N=C(Cl)N=C(N=1)N(CCO)CCO | 10,001 | 1 | 1 | 3 | 803.664 | 28 | 10 | OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(Cl)N=C(N=1)N(CCO)CCO)NC1N=C(Cl)N=C(N=1)N(CCO)CCO | 4.000043 | Disodium 4,4'-bis((4-(bis(2-hydroxyethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate |
OS(=O)(=O)C1=CC(=CC=C1C=CC1C=CC=CC=1)N1N=C2C=CC3=CC=CC=C3C2=N1 | 10,001 | 4 | 1 | 0 | 427.485 | 24 | 3 | OS(=O)(=O)C1=CC(=CC=C1C=CC1C=CC=CC=1)N1N=C2C=CC3=CC=CC=C3C2=N1 | 4.000043 | Benzenesulfonic acid, 5-(2H-naphtho[1,2-d]triazol-2-yl)-2-(2-phenylethenyl)-, sodium salt |
OS(=O)(=O)C1=CC2C=CC(=NC=2C(=C1)S(O)(=O)=O)C1C(=O)C2C=CC=CC=2C1=O | 3,500 | 4 | 2 | 0 | 433.419 | 18 | 8 | OS(=O)(=O)C1=CC2C=CC(=NC=2C(=C1)S(O)(=O)=O)C1C(=O)C2C=CC=CC=2C1=O | 3.544068 | C.I. Acid Yellow 3 disodium salt |
OS(=O)(=O)C1=CC2C=CC3=NN(N=C3C=2C=C1)C1=CC(=C(C=CC2C=CC(=CC=2S(O)(=O)=O)N2C=NC=N2)C=C1)S(O)(=O)=O | 10,001 | 2 | 1 | 3 | 654.664 | 26 | 9 | OS(=O)(=O)C1=CC2C=CC3=NN(N=C3C=2C=C1)C1=CC(=C(C=CC2C=CC(=CC=2S(O)(=O)=O)N2C=NC=N2)C=C1)S(O)(=O)=O | 4.000043 | null |
OS(=O)(=O)C1=CC2C=CC=CC=2C=C1 | 2,920 | 4 | 2 | 0 | 208.238 | 10 | 3 | OS(=O)(=O)C1=CC2C=CC=CC=2C=C1 | 3.465383 | Naphthalene-2-sulfonic acid |
OS(=O)(=O)C1=CC2N=C(NC=2C=C1)C1C=CC=CC=1 | 10,001 | 4 | 3 | 0 | 274.301 | 13 | 3 | OS(=O)(=O)C1=CC2N=C(NC=2C=C1)C1C=CC=CC=1 | 4.000043 | Ensulizole |
OS(=O)(=O)C1=CC=CC2=C1C(=O)C1=CC=CC(=C1C2=O)S(O)(=O)=O | 2,357 | 4 | 2 | 0 | 368.344 | 14 | 8 | OS(=O)(=O)C1=CC=CC2=C1C(=O)C1=CC=CC(=C1C2=O)S(O)(=O)=O | 3.37236 | 1,5-Anthracenedisulfonic acid, 9,10-dihydro-9,10-dioxo-, disodium salt |
OS(=O)(=O)C1=CC=CC2=C1C(=O)C1C(=CC=CC=1S(O)(=O)=O)C2=O | 1,870 | 4 | 2 | 0 | 368.344 | 14 | 8 | OS(=O)(=O)C1=CC=CC2=C1C(=O)C1C(=CC=CC=1S(O)(=O)=O)C2=O | 3.271842 | 1,8-Anthracenedisulfonic acid, 9,10-dihydro-9,10-dioxo-, disodium salt |
OS(=O)(=O)C1=CC=CC2C(=CC=CC=21)N=NC1=CC=C(N=NC2C=CC(NC3C=CC=CC=3)=C3C(=CC=CC=23)S(O)(=O)=O)C2=CC=CC=C12 | 10,001 | 0 | 0 | 2 | 687.759 | 36 | 6 | OS(=O)(=O)C1=CC=CC2C(=CC=CC=21)N=NC1=CC=C(N=NC2C=CC(NC3C=CC=CC=3)=C3C(=CC=CC=23)S(O)(=O)=O)C2=CC=CC=C12 | 4.000043 | 1-Naphthalenesulfonic acid, 8-(phenylamino)-5-[2-[4-[2-(5-sulfo-1-naphthalenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:2) |
OS(=O)(=O)C1=CC=CC2C(=CC=CC=21)S(O)(=O)=O | 10,001 | 4 | 3 | 0 | 288.302 | 10 | 6 | OS(=O)(=O)C1=CC=CC2C(=CC=CC=21)S(O)(=O)=O | 4.000043 | 1,5-Naphthalenedisulfonic acid, disodium salt hydrate |
OS(=O)(=O)C1=CC=CC=C1NC1C=CC(=CC=1)C(C1C=CC(=CC=1)NC1C=CC=CC=1)=C1C=CC(C=C1)=NC1C=CC=CC=1 |t:34,41| | 7,500 | 0 | 0 | 2 | 595.724 | 37 | 3 | OS(=O)(=O)C1=CC=CC=C1NC1C=CC(=CC=1)C(C1C=CC(=CC=1)NC1C=CC=CC=1)=C1C=CC(C=C1)=NC1C=CC=CC=1 |t:34,41| | 3.875061 | C.I. Pigment Blue 61 |
OS(=O)(=O)C1C2N=C(NC=2C(Cl)=C(Cl)C=1Cl)C(F)(F)F | 218 | 4 | 1 | 0 | 369.535 | 8 | 3 | OS(=O)(=O)C1C2N=C(NC=2C(Cl)=C(Cl)C=1Cl)C(F)(F)F | 2.338456 | 4-Benzimidazolesulfonic acid, 5,6,7-trichloro-2-(trifluoromethyl)- |
OS(=O)(=O)C1C=C(C(C=CC2C=CC=CC=2)=CC=1)N1N=C2C=CC3=CC(=CC=C3C2=N1)S(O)(=O)=O | 2,500 | 2 | 1 | 1 | 507.549 | 24 | 6 | OS(=O)(=O)C1C=C(C(C=CC2C=CC=CC=2)=CC=1)N1N=C2C=CC3=CC(=CC=C3C2=N1)S(O)(=O)=O | 3.39794 | 2H-Naphtho[1,2-d]triazole-7-sulfonic acid, 2-[4-(2-phenylethenyl)-3-sulfophenyl]-, disodium salt |
OS(=O)(=O)C1C=C(C=C(C=1)C(O)=O)C(O)=O | 4,525 | 4 | 2 | 0 | 246.196 | 8 | 7 | OS(=O)(=O)C1C=C(C=C(C=1)C(O)=O)C(O)=O | 3.655619 | 1,3-Benzenedicarboxylic acid, 5-sulfo-, potassium salt (1:1) |
OS(=O)(=O)C1C=C(C=CC=1)N=NC1=CC=C(N=NC2=CC=C(NC3C=CC=CC=3)C3C2=CC=CC=3S(O)(=O)=O)C2=CC=CC=C12 | 6,251 | 1 | 0 | 2 | 637.699 | 32 | 6 | OS(=O)(=O)C1C=C(C=CC=1)N=NC1=CC=C(N=NC2=CC=C(NC3C=CC=CC=3)C3C2=CC=CC=3S(O)(=O)=O)C2=CC=CC=C12 | 3.795949 | Acid Blue?113 |
OS(=O)(=O)C1C=C(C=CC=1)N=NC1C=CC(=CC=1)NC1C=CC=CC=1 | 7,500 | 4 | 1 | 1 | 353.403 | 18 | 3 | OS(=O)(=O)C1C=C(C=CC=1)N=NC1C=CC(=CC=1)NC1C=CC=CC=1 | 3.875061 | Benzenesulfonic acid, 3-[2-[4-(phenylamino)phenyl]diazenyl]-, compd. with 2,2'-iminobis[ethanol] (1:1) |
OS(=O)(=O)C1C=C(C=CC=1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(N=C(NC2C=CC=CC=2)N=1)N(CCO)CCO)NC1N=C(N=C(NC2C=CC=CC=2)N=1)N(CCO)CCO | 2,200 | 1 | 1 | 3 | 917 | 40 | 10 | OS(=O)(=O)C1C=C(C=CC=1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(N=C(NC2C=CC=CC=2)N=1)N(CCO)CCO)NC1N=C(N=C(NC2C=CC=CC=2)N=1)N(CCO)CCO | 3.342423 | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, potassium sodium salt |
OS(=O)(=O)C1C=C(C=CC=1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(NC2C=CC=CC=2)N=C(N=1)N(CCO)CCO)NC1=NC(=NC(NC2C=CC=CC=2)=N1)N(CCO)CCO | 10,001 | 1 | 1 | 3 | 917 | 40 | 10 | OS(=O)(=O)C1C=C(C=CC=1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(NC2C=CC=CC=2)N=C(N=1)N(CCO)CCO)NC1=NC(=NC(NC2C=CC=CC=2)=N1)N(CCO)CCO | 4.000043 | C.I. Fluorescent Brightener 28 disodium salt |
OS(=O)(=O)C1C=C(C=CC=1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(NC2C=CC=CC=2)N=C(N=1)N1CCOCC1)NC1=NC(=NC(NC2C=CC=CC=2)=N1)N1CCOCC1 | 7,531 | 1 | 0 | 4 | 880.97 | 40 | 8 | OS(=O)(=O)C1C=C(C=CC=1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(NC2C=CC=CC=2)N=C(N=1)N1CCOCC1)NC1=NC(=NC(NC2C=CC=CC=2)=N1)N1CCOCC1 | 3.876853 | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt |
OS(=O)(=O)C1C=C(Cl)C(Cl)=CC=1Cl | 3,500 | 3 | 3 | 0 | 261.513 | 6 | 3 | OS(=O)(=O)C1C=C(Cl)C(Cl)=CC=1Cl | 3.544068 | Benzenesulfonic acid, 2,4,5-trichloro-, sodium salt |
OS(=O)(=O)C1C=C(Cl)C=CC=1C=CC1C=CC(=CC=1S(O)(=O)=O)N1N=C2C=CC3C(=CC=CC=3S(O)(=O)=O)C2=N1 | 10,001 | 2 | 0 | 1 | 622.058 | 24 | 9 | OS(=O)(=O)C1C=C(Cl)C=CC=1C=CC1C=CC(=CC=1S(O)(=O)=O)N1N=C2C=CC3C(=CC=CC=3S(O)(=O)=O)C2=N1 | 4.000043 | null |
OS(=O)(=O)C1C=C(Cl)C=CC=1OC1=CC=C(Cl)C=C1NC(=O)NC1C=C(Cl)C(Cl)=CC=1 | 697.5 | 2 | 1 | 2 | 522.193 | 19 | 5 | OS(=O)(=O)C1C=C(Cl)C=CC=1OC1=CC=C(Cl)C=C1NC(=O)NC1C=C(Cl)C(Cl)=CC=1 | 2.843544 | Sulcofuron-sodium |
OS(=O)(=O)C1C=C2C(=CC=1)C(=O)C1=CC=CC=C1C2=O | 2,000 | 4 | 3 | 0 | 288.28 | 14 | 5 | OS(=O)(=O)C1C=C2C(=CC=1)C(=O)C1=CC=CC=C1C2=O | 3.30103 | Sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate |