Datasets:
Hassan2007
/
EcoAgro3D

Dataset card Data Studio Files
xet
 Community
1
name
string
CID
int64
CAS
string
SMILES
string
num_atoms
int64
MW
float64
LogP
float64
TPSA
float64
HBD
int64
HBA
int64
RotBonds
int64
bee_pLD50
float64
bee_safe_label
int64
aquatic_pLC50
float64
aquatic_safe_label
int64
mammal_pLD50
float64
human_safe_label
int64
herbicide
int64
fungicide
int64
insecticide
int64
acaricide
int64
nematicide
int64
rodenticide
int64
plant_growth_regulator
int64
bactericide
int64
molluscicide
int64
ToxCast_0
0
ToxCast_0
O=[N+]([O-])c1ccc(Cl)cc1
10
157.56
2.25
43.14
0
2
1
4.402
0
4.743
0
3.174
0
0
0
0
0
0
0
0
0
0
ToxCast_1
0
ToxCast_1
C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C
15
282.64
2.41
27.69
0
3
6
5.66
1
5.151
1
3.222
0
0
0
0
0
0
0
0
0
0
ToxCast_2
0
ToxCast_2
CN1CCN(C(=O)C2CCCCC2)CC1
15
210.32
1.34
23.55
0
2
1
4.308
0
4.33
0
2.902
0
0
0
0
0
0
0
0
0
0
ToxCast_3
0
ToxCast_3
Nc1ccc([N+](=O)[O-])cc1
10
138.13
1.18
69.16
1
3
1
3.648
0
4.052
0
3.053
0
0
0
0
0
0
0
0
0
0
ToxCast_4
0
ToxCast_4
O=[N+]([O-])c1ccc(O)cc1
10
139.11
1.3
63.37
1
3
1
3.755
0
4.128
0
3.09
0
0
0
0
0
0
0
0
0
0
ToxCast_5
0
ToxCast_5
Cc1cc(=O)[nH]o1
7
99.09
0.28
46
1
2
0
3.324
0
3.414
0
2.783
0
0
0
0
0
0
0
0
0
0
ToxCast_6
0
ToxCast_6
COc1ccc(C(C)=O)cc1
11
150.18
1.9
26.3
0
2
2
4.364
0
4.514
0
3.069
0
0
0
0
0
0
0
0
0
0
ToxCast_7
0
ToxCast_7
CN(C)c1ccc(C=O)cc1
11
149.19
1.57
20.31
0
2
2
4.261
0
4.312
0
2.97
0
0
0
0
0
0
0
0
0
0
ToxCast_8
0
ToxCast_8
O=[N+]([O-])c1ccc(CBr)cc1
11
216.03
2.49
43.14
0
2
2
4.678
0
5.034
1
3.247
0
0
0
0
0
0
0
0
0
0
ToxCast_9
0
ToxCast_9
O=[N+]([O-])c1ccc(CCl)cc1
11
171.58
2.33
43.14
0
2
2
4.481
0
4.829
0
3.2
0
0
0
0
0
0
0
0
0
0
ToxCast_10
0
ToxCast_10
CNc1ccc([N+](=O)[O-])cc1
11
152.15
1.64
55.17
1
3
2
4.011
0
4.362
0
3.191
0
0
0
0
0
0
0
0
0
0
ToxCast_12
0
ToxCast_12
CC(C)c1ccc(C(C)C)cc1
12
162.28
3.93
0
0
0
2
5.534
1
5.766
1
3.68
0
0
0
0
0
0
0
0
0
0
ToxCast_13
0
ToxCast_13
CC(=O)c1ccc([N+](=O)[O-])cc1
12
165.15
1.8
60.21
0
3
2
4.079
0
4.491
0
3.039
0
0
0
0
0
0
0
0
0
0
ToxCast_14
0
ToxCast_14
O=C(Cl)c1ccc(C(=O)Cl)cc1
12
203.02
2.44
34.14
0
2
2
4.696
0
4.974
0
3.233
0
0
0
0
0
0
0
0
0
0
ToxCast_15
0
ToxCast_15
O=C(O)c1ccc(C(=O)O)cc1
12
166.13
1.08
74.6
2
2
2
3.64
0
4.065
0
3.225
0
0
0
0
0
0
0
0
0
0
ToxCast_16
0
ToxCast_16
CN(C)c1ccc(N(C)C)cc1
12
164.25
1.82
6.48
0
2
2
4.534
0
4.502
0
3.046
0
0
0
0
0
0
0
0
0
0
ToxCast_17
0
ToxCast_17
CCCCCCCC(OC)OC
12
174.28
2.97
18.46
0
2
8
5.679
1
5.215
1
3.39
0
0
0
0
0
0
0
0
0
0
ToxCast_18
0
ToxCast_18
O=[N+]([O-])[O-]
4
62
-0.24
66.2
0
3
0
2.818
0
3.012
0
2.428
0
0
0
0
0
0
0
0
0
0
ToxCast_19
0
ToxCast_19
CCN(CC)CCCC(C)Nc1cc(C=Cc2ccccc2Cl)nc2cc(Cl)ccc12
31
456.46
7.63
28.16
1
3
10
8.505
1
8.722
1
4.99
1
0
0
0
0
0
0
0
0
0
ToxCast_21
0
ToxCast_21
O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
12
168.11
1.5
86.28
0
4
2
3.738
0
4.322
0
2.951
0
0
0
0
0
0
0
0
0
0
ToxCast_24
0
ToxCast_24
O=P(Cl)(Cl)Cl
5
153.33
2.81
17.07
0
1
0
4.861
0
5.07
1
3.343
0
0
0
0
0
0
0
0
0
0
ToxCast_26
0
ToxCast_26
ClP(Cl)(Cl)(Cl)Cl
6
208.24
4.31
0
0
0
0
5.834
1
6.106
1
3.793
0
0
0
0
0
0
0
0
0
0
ToxCast_27
0
ToxCast_27
O=S(=O)([O-])[O-]
5
96.06
-1.34
80.26
0
4
0
2.304
0
2.437
0
2.099
0
0
0
0
0
0
0
0
0
0
ToxCast_28
0
ToxCast_28
CCCCCCCCCCCl
11
176.73
4.37
0
0
0
8
6.47
1
6.061
1
3.81
0
0
0
0
0
0
0
0
0
0
ToxCast_29
0
ToxCast_29
O=[N+]([O-])c1ccc(CCO)cc1
12
167.16
1.13
63.37
1
3
3
3.758
0
4.096
0
3.039
0
0
0
0
0
0
0
0
0
0
ToxCast_30
0
ToxCast_30
CCCCCCCCCCCCCCC(=O)O
17
242.4
5.16
37.3
1
1
13
6.705
1
6.703
1
4.249
0
0
0
0
0
0
0
0
0
0
ToxCast_31
0
ToxCast_31
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
43
586.69
4.09
114.2
1
8
4
5.866
1
6.921
1
3.927
0
0
0
0
0
0
0
0
0
0
ToxCast_32
0
ToxCast_32
CCOc1ccc([N+](=O)[O-])cc1
12
167.16
1.99
52.37
0
3
3
4.238
0
4.614
0
3.098
0
0
0
0
0
0
0
0
0
0
ToxCast_33
0
ToxCast_33
Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12
17
227.21
-0.19
87.14
0
5
1
3.138
0
3.455
0
2.444
0
0
0
0
0
0
0
0
0
0
ToxCast_34
0
ToxCast_34
CCCCCC/C=C/CCCCCCCC(=O)O
18
254.41
5.33
37.3
1
1
13
6.814
1
6.833
1
4.298
0
0
0
0
0
0
0
0
0
0
ToxCast_35
0
ToxCast_35
CCCCCCOC(=O)C(C)CC
13
186.29
3.16
26.3
0
2
7
5.733
1
5.359
1
3.447
0
0
0
0
0
0
0
0
0
0
ToxCast_36
0
ToxCast_36
O=S(=O)(O)O
5
98.08
-0.65
74.6
2
2
0
2.665
0
2.854
0
2.704
0
0
0
0
0
0
0
0
0
0
ToxCast_37
0
ToxCast_37
CCN(CC)CCN
8
116.21
0.29
29.26
1
2
4
3.517
0
3.463
0
2.786
0
0
0
0
0
0
0
0
0
0
ToxCast_38
0
ToxCast_38
CCN(CC)CCO
8
117.19
0.32
23.47
1
2
4
3.583
0
3.485
0
2.796
0
0
0
0
0
0
0
0
0
0
ToxCast_39
0
ToxCast_39
BrCc1ccccc1
8
171.04
2.58
0
0
0
1
4.95
0
4.976
0
3.274
0
0
0
0
0
0
0
0
0
0
ToxCast_41
0
ToxCast_41
C=CC1CC=CCC1
8
108.18
2.53
0
0
0
1
4.747
0
4.788
0
3.259
0
0
0
0
0
0
0
0
0
0
ToxCast_42
0
ToxCast_42
O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1
29
435.44
1.94
145.75
0
9
7
4.902
0
5.252
1
3.082
0
0
0
0
0
0
0
0
0
0
ToxCast_43
0
ToxCast_43
CCc1ccccc1
8
106.17
2.25
0
0
0
1
4.615
0
4.615
0
3.175
0
0
0
0
0
0
0
0
0
0
ToxCast_44
0
ToxCast_44
C=Cc1ccccc1
8
104.15
2.33
0
0
0
1
4.646
0
4.658
0
3.199
0
0
0
0
0
0
0
0
0
0
ToxCast_45
0
ToxCast_45
CCCCCC(CO)CCC
11
158.28
2.98
20.23
1
1
7
5.623
1
5.181
1
3.593
0
0
0
0
0
0
0
0
0
0
ToxCast_46
0
ToxCast_46
OB(O)O
4
61.83
-2.05
60.69
3
3
0
2.048
0
1.924
0
2.484
0
0
0
0
0
0
0
0
0
0
ToxCast_48
0
ToxCast_48
C=Cc1ccncc1
8
105.14
1.72
12.89
0
1
1
4.269
0
4.298
0
3.017
0
0
0
0
0
0
0
0
0
0
ToxCast_49
0
ToxCast_49
ClCc1ccccc1
8
126.59
2.43
0
0
0
1
4.753
0
4.772
0
3.228
0
0
0
0
0
0
0
0
0
0
ToxCast_50
0
ToxCast_50
NCc1ccccc1
8
107.16
1.15
26.02
1
1
1
3.905
0
3.955
0
3.044
0
0
0
0
0
0
0
0
0
0
ToxCast_51
0
ToxCast_51
N#Cc1ccccc1
8
103.12
1.56
23.79
0
1
0
4.098
0
4.193
0
2.967
0
0
0
0
0
0
0
0
0
0
ToxCast_52
0
ToxCast_52
N#Cc1ccncc1
8
104.11
0.95
36.68
0
2
0
3.721
0
3.832
0
2.786
0
0
0
0
0
0
0
0
0
0
ToxCast_53
0
ToxCast_53
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
24
368.48
2.57
106.7
4
8
7
5.321
1
5.464
1
4.071
0
0
0
0
0
0
0
0
0
0
ToxCast_54
0
ToxCast_54
O=CC1CC=CCC1
8
110.16
1.54
17.07
0
1
1
4.166
0
4.2
0
2.962
0
0
0
0
0
0
0
0
0
0
ToxCast_55
0
ToxCast_55
OCc1ccccc1
8
108.14
1.18
20.23
1
1
1
3.971
0
3.978
0
3.054
0
0
0
0
0
0
0
0
0
0
ToxCast_56
0
ToxCast_56
CC[N+](C)(CC)CC
8
116.23
1.49
0
0
0
3
4.304
0
4.186
0
2.948
0
0
0
0
0
0
0
0
0
0
ToxCast_57
0
ToxCast_57
O=Cc1ccccc1
8
106.12
1.5
17.07
0
1
1
4.136
0
4.165
0
2.95
0
0
0
0
0
0
0
0
0
0
ToxCast_58
0
ToxCast_58
SCc1ccccc1
8
124.21
2.12
0
1
1
1
4.607
0
4.58
0
3.335
0
0
0
0
0
0
0
0
0
0
ToxCast_59
0
ToxCast_59
N#Cc1cccnc1
8
104.11
0.95
36.68
0
2
0
3.721
0
3.832
0
2.786
0
0
0
0
0
0
0
0
0
0
ToxCast_60
0
ToxCast_60
OCc1cccnc1
8
109.13
0.57
33.12
1
2
1
3.594
0
3.617
0
2.872
0
0
0
0
0
0
0
0
0
0
ToxCast_62
0
ToxCast_62
Cl/C=C\CCl
5
110.97
1.98
0
0
0
1
4.507
0
4.464
0
3.093
0
0
0
0
0
0
0
0
0
0
ToxCast_63
0
ToxCast_63
CNc1ccccc1
8
107.16
1.73
12.03
1
1
1
4.284
0
4.305
0
3.218
0
0
0
0
0
0
0
0
0
0
ToxCast_64
0
ToxCast_64
NNc1ccccc1
8
108.14
0.97
38.05
2
2
1
3.729
0
3.854
0
3.192
0
0
0
0
0
0
0
0
0
0
ToxCast_65
0
ToxCast_65
ON=C1CCCCC1
8
113.16
1.78
32.59
1
2
0
4.153
0
4.351
0
3.234
0
0
0
0
0
0
0
0
0
0
ToxCast_66
0
ToxCast_66
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
22
310.83
4.02
24.92
1
2
0
5.789
1
6.188
1
3.906
0
0
0
0
0
0
0
0
0
0
ToxCast_67
0
ToxCast_67
ONc1ccccc1
8
109.13
1.49
32.26
2
2
1
4.012
0
4.165
0
3.346
0
0
0
0
0
0
0
0
0
0
ToxCast_68
0
ToxCast_68
c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
20
262.36
2.99
24.39
1
2
3
5.194
1
5.452
1
3.598
0
0
0
0
0
0
0
0
0
0
ToxCast_69
0
ToxCast_69
C=Cc1ccccn1
8
105.14
1.72
12.89
0
1
1
4.269
0
4.298
0
3.017
0
0
0
0
0
0
0
0
0
0
ToxCast_70
0
ToxCast_70
N#Cc1ccccn1
8
104.11
0.95
36.68
0
2
0
3.721
0
3.832
0
2.786
0
0
0
0
0
0
0
0
0
0
ToxCast_71
0
ToxCast_71
CCNc1nc(N)nc(Cl)n1
11
173.61
0.54
76.72
2
5
2
3.399
0
3.757
0
3.062
0
0
0
0
0
0
0
0
0
0
ToxCast_72
0
ToxCast_72
CCN1CCOCC1
8
115.18
0.34
12.47
0
2
1
3.677
0
3.491
0
2.602
0
0
0
0
0
0
0
0
0
0
ToxCast_73
0
ToxCast_73
O=NN1CCCCC1
8
114.15
1.15
32.67
0
2
1
3.873
0
3.978
0
2.846
0
0
0
0
0
0
0
0
0
0
ToxCast_74
0
ToxCast_74
C1CN2CCC1CC2
8
111.19
1.1
3.24
0
1
0
4.087
0
3.939
0
2.831
0
0
0
0
0
0
0
0
0
0
ToxCast_75
0
ToxCast_75
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
28
434.82
0.18
163.63
2
10
6
3.959
0
4.194
0
2.953
0
0
0
0
0
0
0
0
0
0
ToxCast_76
0
ToxCast_76
C=Cc1cccc(C)c1
9
118.18
2.64
0
0
0
1
4.825
0
4.878
0
3.291
0
0
0
0
0
0
0
0
0
0
ToxCast_77
0
ToxCast_77
CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1
31
405.59
8.08
12.03
1
1
6
8.695
1
8.863
1
5.125
1
0
0
0
0
0
0
0
0
0
ToxCast_78
0
ToxCast_78
C[N+](C)(C)Cc1ccccc1
11
150.24
1.89
0
0
0
2
4.581
0
4.511
0
3.068
0
0
0
0
0
0
0
0
0
0
ToxCast_79
0
ToxCast_79
Oc1ccccc1-c1nnco1
12
162.15
1.44
59.15
1
4
1
3.919
0
4.271
0
3.133
0
0
0
0
0
0
0
0
0
0
ToxCast_80
0
ToxCast_80
CC(C)(O)Cc1ccccc1
11
150.22
2
20.23
1
1
2
4.461
0
4.576
0
3.3
0
0
0
0
0
0
0
0
0
0
ToxCast_81
0
ToxCast_81
O=Cc1ccccc1S(=O)(=O)[O-]
12
185.18
0.4
74.27
0
4
2
3.392
0
3.705
0
2.621
0
0
0
0
0
0
0
0
0
0
ToxCast_82
0
ToxCast_82
O=S(=O)(O)NC1CCCCC1
11
179.24
0.71
66.4
2
2
2
3.579
0
3.875
0
3.113
0
0
0
0
0
0
0
0
0
0
ToxCast_83
0
ToxCast_83
CCCC(=O)OC(C)(C)Cc1ccccc1
16
220.31
3.35
26.3
0
2
5
5.918
1
5.561
1
3.505
0
0
0
0
0
0
0
0
0
0
ToxCast_84
0
ToxCast_84
CC(=O)c1ccc(C(C)=O)cc1
12
162.19
2.09
34.14
0
2
2
4.42
0
4.661
0
3.128
0
0
0
0
0
0
0
0
0
0
ToxCast_85
0
ToxCast_85
C1N2CN3CN1CN(C2)C3
10
140.19
-1.02
12.96
0
4
0
3.134
0
2.739
0
2.194
0
0
0
0
0
0
0
0
0
0
ToxCast_86
0
ToxCast_86
C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1
12
219.51
0.87
36.09
3
3
0
4.02
0
4.073
0
3.362
0
0
0
0
0
0
0
0
0
0
ToxCast_87
0
ToxCast_87
CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
32
448.54
5.53
62.58
0
6
8
7.247
1
7.437
1
4.158
0
0
0
0
0
0
0
0
0
0
ToxCast_89
0
ToxCast_89
c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
22
310.29
5.45
27.69
0
3
6
7.108
1
7.046
1
4.135
0
0
0
0
0
0
0
0
0
0
ToxCast_92
0
ToxCast_92
Clc1nc(Cl)nc(Nc2ccccc2Cl)n1
16
275.53
3.58
50.7
1
4
2
5.274
1
5.834
1
3.773
0
0
0
0
0
0
0
0
0
0
ToxCast_94
0
ToxCast_94
CC(Oc1cccc(Cl)c1)C(=O)O
13
200.62
2.19
46.53
1
2
3
4.472
0
4.817
0
3.358
0
0
0
0
0
0
0
0
0
0
ToxCast_95
0
ToxCast_95
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1
20
291.37
2.96
57.61
1
3
5
5.684
1
5.504
1
3.588
0
0
0
0
0
0
0
0
0
0
ToxCast_96
0
ToxCast_96
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
17
267.16
3.75
52.04
2
2
2
5.317
1
5.917
1
4.025
0
0
0
0
0
0
0
0
0
0
ToxCast_97
0
ToxCast_97
CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN
18
246.35
1.77
46.33
1
2
5
5.115
1
4.679
0
3.231
0
0
0
0
0
0
0
0
0
0
ToxCast_98
0
ToxCast_98
Oc1cccc(Nc2ccccc2)c1
14
185.23
3.14
32.26
2
2
2
4.971
0
5.345
1
3.841
0
0
0
0
0
0
0
0
0
0
ToxCast_99
0
ToxCast_99
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
33
457.48
0.19
164.63
5
9
3
3.319
0
4.256
0
3.556
0
0
0
0
0
0
0
0
0
0
ToxCast_100
0
ToxCast_100
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
27
395.4
0.51
140.68
1
9
5
4.187
0
4.294
0
2.853
0
1
0
0
0
0
0
0
0
0
ToxCast_101
0
ToxCast_101
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
19
315.59
5.29
41.13
2
1
2
6.24
1
6.963
1
4.487
0
0
0
0
0
0
0
0
0
0
ToxCast_102
0
ToxCast_102
CC(C)OC(=O)Nc1cccc(Cl)c1
14
213.66
3.3
38.33
1
2
2
5.075
1
5.512
1
3.689
0
0
0
0
0
0
0
0
0
0
ToxCast_104
0
ToxCast_104
CN(C)C(=O)Oc1ccc[n+](C)c1
13
181.21
0.57
33.42
0
2
1
3.796
0
3.796
0
2.671
0
0
0
0
0
0
0
0
0
0
ToxCast_105
0
ToxCast_105
O=C(Nc1cccc(Cl)c1)OCC#CCCl
16
258.1
3.13
38.33
1
2
2
5.127
1
5.524
1
3.639
0
0
0
0
0
0
0
0
0
0
ToxCast_106
0
ToxCast_106
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
39
564.83
4.5
118.72
3
7
9
6.651
1
7.115
1
4.451
0
0
0
0
0
0
0
0
0
0
ToxCast_107
0
ToxCast_107
C=CCOc1nc(OCC=C)nc(OCC=C)n1
18
249.27
1.57
66.36
0
6
9
4.864
0
4.563
0
2.97
0
0
0
0
0
0
0
0
0
0
ToxCast_108
0
ToxCast_108
CC(C=O)=Cc1ccccc1
11
146.19
2.29
17.07
0
1
2
4.605
0
4.739
0
3.187
0
0
0
0
0
0
0
0
0
0
ToxCast_109
0
ToxCast_109
CNC(C)CC1CCCCC1
11
155.28
2.56
12.03
1
1
3
4.798
0
4.927
0
3.469
0
0
0
0
0
0
0
0
0
0
ToxCast_110
0
ToxCast_110
COC(=O)Cc1ccccc1
11
150.18
1.4
26.3
0
2
2
4.141
0
4.217
0
2.921
0
0
0
0
0
0
0
0
0
0
ToxCast_111
0
ToxCast_111
CN(C)C(=O)Nc1ccccc1
12
164.21
1.78
32.34
1
1
1
4.301
0
4.479
0
3.234
0
0
0
0
0
0
0
0
0
0
ToxCast_112
0
ToxCast_112
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F
33
488.77
6.53
67.43
2
3
4
7.073
1
8.14
1
4.859
1
0
0
0
0
0
0
0
0
0