ContaminantDB: Showing structure for CHEM046101: 1,2,4-trichloronaphthalene

93251
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -1.6882   -2.6258   -0.0035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    3.3381   -0.0036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -0.1983    0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.7225    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.6198    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -0.9858   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    1.6594    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.8830    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.3793    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -1.4822    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.1622    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.8105   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.8948    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    2.1935    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.2949    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.0545    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93251

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
6 0.18
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00016C4300000001

> <PUBCHEM_MMFF94_ENERGY>
39.1194

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575110432895687
11471102 20 18410006654864177021
11680986 33 18196649820386276393
12032990 46 18410299081722902555
12382932 28 18411978096034140970
12524768 44 18343025466871987350
13140716 1 18050567636231447041
13897977 150 18194116550038599157
14648413 74 18120372313811541913
16945 1 18410855498872681157
17990270 104 18193554699369978378
193761 8 17978511171716903655
20510252 161 18127125282301192776
20511035 2 17986386913408776117
20588541 1 18412265034061513287
20871998 184 18128813040933613439
21501502 16 18194686951849722416
2334 1 17689998264084750085
23402539 116 18270949159793348255
23419403 2 16257210252314501459
23463225 33 18409167679757024046
23526114 1 17905891727184759613
23552423 10 18049160265579297359
23559900 14 18342182206969937876
241688 4 18410572847011628256
2748010 2 18266176132598866957
34934 24 18410283739951937274
5084963 1 17914326883987377794
528886 8 18411976992190680946
53812653 166 18198901590251280696
7364860 26 18124597745386767265
81228 2 18267593415892792544
8809292 202 18334299777059502306

> <PUBCHEM_SHAPE_MULTIPOLES>
273.14
4.3
3.06
0.63
1.08
1.41
0
-1.37
0
0.01
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.146

> <PUBCHEM_SHAPE_VOLUME>
150.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046101: 1,2,4-trichloronaphthalene

Structure for CHEM046101: 1,2,4-trichloronaphthalene