ContaminantDB: Showing structure for CHEM043604: 2-Bromo-4,6-dinitrophenol

264641
  -OEChem-10101915103D

17 17  0     0  0  0  0  0  0999 V2000
    0.3840    3.6386    0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.3529    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.6458    0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -1.8536    0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6945    0.1995    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -1.4164    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7374   -0.6119    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.4990   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -0.1094   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.9924   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.8777   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    1.2672   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.7607   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -2.0652   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    1.9706   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.3252    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
264641

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 0.13
11 -0.15
12 0.08
13 -0.15
14 0.11
15 0.15
16 0.15
17 0.45
2 -0.53
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000409C100000001

> <PUBCHEM_MMFF94_ENERGY>
45.0299

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050004698988867069
10967382 1 18410573989557214213
11471102 20 18410006676281023717
13380535 76 17332805457629382060
13380536 305 17978237380326357588
14648413 74 18263644137972495457
161256 15 18411979135585024860
16945 1 18266741474727837157
17990270 104 18337106890490287867
193761 8 18194402182580783396
20201158 50 18408039593796574635
20645477 70 18047460408282836903
20711985 365 18048878498412961269
20871998 184 17913200971190306758
20871998 22 18270688549704620286
21501502 16 18266746787765919136
21524375 3 17335910457028269293
2334 1 18410575080442243973
23526114 1 18410855507404470222
23530152 11 17545886391522991941
23552423 10 18334862718301065439
23559900 14 16974203602271638974
241688 4 18337955567206187864
2748010 2 18411693253660755708
3071541 12 18267027343535511733
54173680 148 17905890279643338376
63268167 104 18410860996715708881
7364860 26 18267866266601741193
81228 2 18047758100343660584

> <PUBCHEM_SHAPE_MULTIPOLES>
254.75
4.22
3.36
0.58
2.47
2.25
0
-2.13
0
-1.67
0
-0.01
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.028

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043604: 2-Bromo-4,6-dinitrophenol

Structure for CHEM043604: 2-Bromo-4,6-dinitrophenol