ContaminantDB: Showing structure for CHEM044375: 4-chloro-1-(dichloromethyl)benzene

84110
  -OEChem-10101915433D

15 15  0     0  0  0  0  0  0999 V2000
   -2.9119   -0.2845    1.4632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.2905   -1.4633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.2887   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.2382    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476    1.3565   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -1.0431    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.4124   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    1.1935   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -1.2061    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.0877    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    2.3610   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.9281    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    1.4724   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    2.0740   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.2104    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.18
11 0.15
12 0.15
14 0.15
15 0.15
2 -0.29
3 -0.18
4 -0.14
5 -0.15
6 -0.15
7 0.72
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001488E00000001

> <PUBCHEM_MMFF94_ENERGY>
19.2115

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412546505049042866
10857977 72 18187368743899113553
12032990 46 18336276656316899994
12138202 97 16877929534718056839
124424 183 17676756604927617826
12932741 1 17603579764045483245
12932764 1 17917711270882269232
14128692 85 17845637266037950167
14325111 11 18410855468997846624
14993402 34 18273205409145549574
16945 1 18410573989689076518
17844478 74 17967543375800096473
18534176 82 17022897943769301991
19026448 4 16443065002230569734
19026448 5 16487255474062514954
20201158 50 18187082832374270699
20715346 28 17822851008301678453
21040471 1 18266458900413448612
21293036 1 18335976532412575966
23402655 69 18194100946987201717
2748010 2 18121220041624128926
29004967 10 18334301941627534761
5084963 1 18131340938514683661

> <PUBCHEM_SHAPE_MULTIPOLES>
211.4
5.27
1.24
1.08
1.18
0.13
0
-0.67
0
0.35
0
-1.32
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.061

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044375: 4-chloro-1-(dichloromethyl)benzene

Structure for CHEM044375: 4-chloro-1-(dichloromethyl)benzene