ContaminantDB: Showing structure for CHEM046090: 1,2,8-trichloronaphthalene

154371
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -1.4853   -2.3495   -0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -2.7569    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -0.3033    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -0.1590   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    1.2410   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.6592   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.0177   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.2084   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    1.5851   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.5033   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    0.8735   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    3.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    2.8137    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    2.2788    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.1494    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  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  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154371

> <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 -0.15
8 0.18
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>
00025B0300000001

> <PUBCHEM_MMFF94_ENERGY>
48.6136

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573989467582407
11132069 177 18339355387252544000
11471102 20 18410288125419469245
12382932 28 18339923839059052059
12423570 1 17558819594713546719
12524768 44 18408887317187425067
13140716 1 18267020746306931306
13380535 76 18409726296046531603
14790565 3 14442074120617604567
16945 1 18410573976646074980
17990270 104 18266177223494153834
193761 8 18122343467403118085
20201158 50 18408603664767816403
20588541 1 18409731798126107737
20645477 70 18338509756159496311
21501502 16 18267024951080056593
2334 1 17978229692244778626
23402539 116 18342163484310416511
23463225 33 18335699463972187864
23552423 10 18263649463399431564
23559900 14 18199197201062725630
241688 4 17689717463375479874
2748010 2 18122345945509440734
2897 32 18337391543573914462
528886 8 18339356486806330736
53812653 166 18199184164649993816
66348 1 18410855490298557834
7364860 26 18342455885863568238
8809292 202 18261115213609644946

> <PUBCHEM_SHAPE_MULTIPOLES>
273.14
4.47
2.77
0.63
1.64
1.12
0
0.03
0
-0.42
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.305

> <PUBCHEM_SHAPE_VOLUME>
150.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046090: 1,2,8-trichloronaphthalene

Structure for CHEM046090: 1,2,8-trichloronaphthalene