ContaminantDB: Showing structure for CHEM017171: 1,2-Dichloro-4-(trichloromethyl)benzene

25608
  -OEChem-10091912143D

15 15  0     0  0  0  0  0  0999 V2000
    2.9021   -0.6628   -1.4657 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    1.8066    0.0063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -0.6775    1.4609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    2.1811    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.8195   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.1238    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.9749    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.4174   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    0.0840    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.7801    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -1.6122   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -0.5134   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    1.9979    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.2891   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -2.6272   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25608

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 0.18
11 -0.15
12 0.18
13 0.15
14 0.15
15 0.15
2 -0.29
3 -0.29
4 -0.18
5 -0.18
6 -0.14
7 -0.15
8 -0.15
9 1.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000640800000001

> <PUBCHEM_MMFF94_ENERGY>
27.9972

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342176678329058916
11132069 177 18201998837518983131
11206711 2 18409449163777330909
12032990 46 18339371876138804543
12251169 10 18335969948412321082
12423570 1 17845643875766037950
12524768 44 18269559510213276198
12716758 59 18270967847027078903
12932764 1 17967536735606707052
13380535 21 18124046632747971831
13538477 17 18041839626946568354
14144814 61 18334856108325304496
14325111 11 18410573976640884673
14648413 74 18343030986437641164
15219456 202 17989489597904686878
15775835 57 18114187384843388572
16945 1 18410856559814174695
18186145 218 18058736792750792049
193761 8 14087399354492058727
19973954 147 18413393146071854604
20510252 161 18343867723065226673
20559304 39 18260822692319713002
20645464 45 17988913453648403418
20645476 183 17459199619158082054
20653085 51 18341344300739689089
20715346 28 17774997960289953300
21040471 1 18338517413373820387
21501502 16 18408882932020801017
21524375 3 17899411983424921717
22445834 79 17968360265753105082
22802520 49 17916315930591986052
23402539 116 18269538563826689327
23463225 33 18261385616118195578
23552423 10 18042969976465461598
23559900 14 18127982910805064998
2748010 2 18412262826575092709
3248919 1 18060415802819855816
369184 2 18041550429460066082
5084963 1 18060146422460429730
7364860 26 18412261766329788458
8030462 33 17894918437988547194

> <PUBCHEM_SHAPE_MULTIPOLES>
256.3
5.67
1.99
1.01
0.9
0.82
0
0.15
0
0.68
0
-1.09
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.024

> <PUBCHEM_SHAPE_VOLUME>
153.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017171: 1,2-Dichloro-4-(trichloromethyl)benzene

Structure for CHEM017171: 1,2-Dichloro-4-(trichloromethyl)benzene