ContaminantDB: Showing structure for CHEM044483: 2,4-dichloro-3-ethyl-6-nitrophenol

7020338
  -OEChem-10101915483D

20 20  0     0  0  0  0  0  0999 V2000
    1.5597    2.6466   -0.2329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -2.7723   -0.2374 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    2.0992    0.0036 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.5179    0.1581 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4039    0.6655    0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -0.3643    0.1165 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.0567   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.0158   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    1.1093   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -1.3027   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -0.2165    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.0294   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.3825   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.0469    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -0.8237   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.8796   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -2.3685   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.9170    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    0.0969    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -0.8492    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  3   3  -1   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7020338

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.13
12 -0.17
13 -0.15
17 0.15
2 -0.18
3 -0.83
4 -0.52
5 -0.52
6 0.91
7 -0.14
8 0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
6 7 9 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
006B1F3200000002

> <PUBCHEM_MMFF94_ENERGY>
56.5168

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338519633829682007
11132069 177 18411134727623577240
12032990 46 18411706461101915782
12382932 28 18412262809284194067
12423570 1 9111614724718557946
13140716 1 18266742578470914730
15219456 202 18196929976992649806
161256 15 18197502818472207238
16945 1 18410579487025682422
193761 8 17834115247477800916
20201158 50 18408603656278173487
20511035 2 17899987319857874102
20588541 1 18408610253205528342
20645476 183 17680161960237892772
20645477 70 18263922305982871007
21501502 16 18123756352798322910
21501925 9 18338791342182669387
2334 1 17906453586174081798
23388829 49 18340758325487627918
23402539 116 18341882005302683974
23402655 69 18268696226931457317
23463225 33 18334572417641367122
23552423 10 18409455803596238703
23559900 14 18051972512151194878
241688 4 17977111158428388474
2748010 2 18122908633554324710
5084963 1 18131078155404411344
528886 8 18411697703315309675
53812653 166 18271802402344008408
7364860 26 18128534860656300142

> <PUBCHEM_SHAPE_MULTIPOLES>
269.26
4.87
2.67
0.71
1.32
0.04
-0.06
-0.47
-0.95
-0.83
0.29
-0.38
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.931

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044483: 2,4-dichloro-3-ethyl-6-nitrophenol

Structure for CHEM044483: 2,4-dichloro-3-ethyl-6-nitrophenol