68873365
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
35
15
8
8
8
8
8
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
2
2
2
2
3
3
4
5
7
7
8
8
9
9
9
10
10
11
11
11
12
12
13
14
14
14
15
16
16
17
18
18
18
19
19
19
20
20
20
13
4
5
6
8
8
14
31
30
15
19
9
10
11
21
22
12
13
23
24
25
15
26
16
18
27
28
17
17
29
32
33
34
35
20
36
37
38
39
40
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
8
2
3
9
10
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
2.134
3.866
4.866
3.866
4.866
3
5.5981
3.866
2.866
3.866
2
4.732
3
5.366
4.732
3
3.866
6.366
5.5981
6.4641
2.3911
3.0265
2.31
1.4631
1.69
5.269
4.7834
5.4737
2.4631
5.176
4.403
3.866
6.366
6.986
6.366
4.9875
5.386
6.1541
7.001
6.7741
0.095
2.095
1.095
3.095
2.095
2.5951
-1.905
1.095
1.095
0.095
1.595
-0.405
-0.405
0.229
-1.405
-1.405
-1.905
0.229
-2.905
-3.405
0.6965
1.6939
2.1319
1.905
1.0581
-0.095
0.0169
-0.3816
-1.715
2.6319
3.405
-2.525
-0.391
0.229
0.849
-2.7973
-3.4876
-3.9419
-3.715
-2.8681
3
8
8
8
8
8
8
8
10
10
12
13
15
16
9
12
13
15
16
17
17
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
348
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703802001000000000000000000000000000000000300000000000000000010000001A0840082001AC04A098023206800004108042204200800208002020040888000608A80C262284311A823820A4C01108AA17C0C0B00E00100100000080000020020000010000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[1-(2-bromo-5-ethoxyphenyl)-1-ethoxypropyl]phosphonic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[1-(2-bromanyl-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[1-(2-bromo-5-ethoxy-phenyl)-1-ethoxy-propyl]phosphonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H20BrO5P/c1-4-13(19-6-3,20(15,16)17)11-9-10(18-5-2)7-8-12(11)14/h7-9H,4-6H2,1-3H3,(H2,15,16,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OLNOKTIVHAMTGH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
366.023172
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H20BrO5P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.172662
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C1=C(C=CC(=C1)OCC)Br)(OCC)P(=O)(O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C1=C(C=CC(=C1)OCC)Br)(OCC)P(=O)(O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
76
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
366.023172
20
1
0
1
0
0
0
0
1
1