ContaminantDB: Showing structure for CHEM009034: Phosphorous acid, tributyl ester

7623
  -OEChem-10091914543D

43 42  0     0  0  0  0  0  0999 V2000
   -0.1097    0.0700   -0.7552 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -1.0940    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    1.3521   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.0454    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -3.3330    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.9284    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    0.4969    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -4.7320   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    3.3846   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.0688   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.3767   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.7155   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.6067   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -5.6726    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    4.6218    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    0.9181    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -3.3721    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -2.9344    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    2.6883    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    3.7435    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.0168    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.5560    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -4.6836   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -5.1393   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    3.6074   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    2.5789   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    0.5559   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    2.1302   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -2.3171   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.7500   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    1.9628   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    0.8864   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.0654   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    1.6629   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -5.7680    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -6.6690    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -5.3104    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    4.4253    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    4.9301    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    5.4569    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1351    1.4452    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    1.3355    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -0.1360    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7623

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
21
23
16
22
13
9
2
26
24
8
14
20
17
3
11
12
5
18
25
10
15
7
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 0.3
11 0.28
12 0.28
13 0.28
2 -0.38
3 -0.38
4 -0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 15 hydrophobe
1 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001DC700000001

> <PUBCHEM_MMFF94_ENERGY>
2.5512

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11056379 131 17256535639542096884
12532896 13 18196938992007717764
12788726 201 10589002316650849981
13955234 65 18410301276667254619
15042514 8 17256530149935491238
15842332 3 17917128556349059053
17980427 26 18341604932171645237
20600515 1 17193199963876613721
21120745 212 17475251097918359774
21426921 1 17401766818840064316
23558518 356 17980198913628710278
283562 15 17908980247364117351
3091708 16 9258555859282836934
59755656 520 18195241350428974956
621550 34 18334293171948447045
77188 2 17978509732771055774

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
9.76
8.46
0.82
19.19
10.87
-0.02
-11.44
2.24
-18.03
1.87
0.06
0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.148

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009034: Phosphorous acid, tributyl ester

Structure for CHEM009034: Phosphorous acid, tributyl ester