17382
1
2
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11
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44
17
17
8
8
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
-1
9
1
1
2
3
3
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17
21
12
37
11
38
10
39
16
22
22
23
10
11
12
24
15
27
14
26
13
25
31
32
33
34
35
36
28
29
30
17
18
19
20
40
21
41
21
42
23
43
44
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
10
5
9
15
27
3
1
11
4
9
14
26
3
1
12
3
9
13
25
3
1
1
5
255
1
2
3
4
5
6
7
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10
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44
0.5369
2.269
2.269
1.403
4.001
2.269
4.001
4.001
2.269
3.135
1.403
1.769
0.769
0.5369
3.135
2.269
1.403
3.135
1.403
3.135
2.269
3.135
3.135
2.579
1.459
0.866
3.135
3.755
3.135
2.515
0.769
0.149
0.769
0.8469
0
0.2269
1.959
0.866
4.538
3.672
0.866
3.672
2.923
2.5244
3
0
11.6247
8.3926
9.8926
4
4
6
9.8926
10.3926
9.3926
10.7586
10.7586
9.8926
11.3926
3
2.5
2.5
1.5
1.5
1
4.5
5.5
9.3557
11.2956
9.0826
9.7726
11.3926
12.0126
11.3926
11.3786
10.7586
10.1386
10.4295
10.2026
9.3557
12.1616
8.0826
10.2026
2.81
1.19
1.19
6.0826
5.3923
3
3
3
8
8
8
8
8
8
10
11
12
16
16
17
18
19
20
5
4
3
17
18
19
20
21
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
266
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0723800060000000000000000000000000000000000300000000000000000010000001E02100800000806E19026320E83C00600880020D208020208002025400888804E0B890D362385331A823A20A4D0118AA8078040000000200000008008000040000001001000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2,4-dichlorophenoxy)-2-oxo-ethanolate;tris(1-hydroxyethyl)ammonium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2,4-dichlorophenoxy)-2-oxoethanolate;tris(1-hydroxyethyl)ammonium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2,4-dichlorophenoxy)-2-oxoethanolate;tris(1-hydroxyethyl)azanium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2,4-bis(chloranyl)phenoxy]-2-oxidanylidene-ethanolate;tris(1-hydroxyethyl)azanium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2,4-dichlorophenoxy)-2-keto-ethanolate;tris(1-hydroxyethyl)ammonium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C8H5Cl2O3.C6H15NO3/c9-5-1-2-7(6(10)3-5)13-8(12)4-11;1-4(8)7(5(2)9)6(3)10/h1-3H,4H2;4-6,8-10H,1-3H3/q-1;/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DOWCVJKNCXLQLL-UHFFFAOYSA-O
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
369.074593
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H21Cl2NO6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
370.22564
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC([NH+](C(C)O)C(C)O)O.C1=CC(=C(C=C1Cl)Cl)OC(=O)C[O-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC([NH+](C(C)O)C(C)O)O.C1=CC(=C(C=C1Cl)Cl)OC(=O)C[O-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
369.074593
23
3
0
3
0
0
0
0
2
1