ContaminantDB: Showing structure for CHEM045339: 1-(dichloromethyl)-2-(trichloromethyl)benzene

75967
  -OEChem-10101916183D

18 18  0     0  0  0  0  0  0999 V2000
   -3.2555    0.3495    0.0036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -1.6357   -1.4081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.5502    1.4732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -1.8660    1.4545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.8684   -1.4720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.4785   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.0494   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    1.8424   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    0.9843   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -0.5037   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.4055   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    2.7773   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    2.3482   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    2.2774   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.6745   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -2.1113   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    3.8399   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    3.0763   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  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
 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>
75967

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 1.01
11 0.72
12 -0.15
13 -0.15
14 0.15
15 0.15
17 0.15
18 0.15
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 6 7 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>
000128BF00000001

> <PUBCHEM_MMFF94_ENERGY>
43.609

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18120657929173571167
12326174 3 18337953522943965026
12423570 1 7894522512968547879
12524768 44 18341615897397016455
14115302 16 17459201702248810634
14761567 1 17895490132369088058
14817 1 12906265914672254138
15490181 7 17618501425129562984
15490181 8 17761778763849098572
15852999 172 16737450581718904995
161256 15 18340495473531557612
16945 1 17762056540974894897
17990270 104 18412831312762412063
193761 8 18266458715698719556
20645476 183 17030816437349523278
20645477 70 18340483495553727415
20711985 344 17907031577150465926
20871998 184 17837192788987539762
21524375 3 17762896967069142572
2334 1 17834396000694907565
23388829 49 18195500753715853032
23419403 2 14791452448146075848
23552423 10 18266170811197586813
23557571 272 17983864380970410806
23559900 14 16543265374088387246
241688 4 18051413963642167465
2748010 2 18124027927685817669
430814 3 17339036287092181051
53812654 25 18268133280370506939
7364860 26 18272653479983387276
81228 2 17907019482464466896

> <PUBCHEM_SHAPE_MULTIPOLES>
276.88
3.45
3.11
1.32
1.31
1.69
-0.02
-1.28
0.04
-1
0.04
-0.24
-1.16
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.616

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045339: 1-(dichloromethyl)-2-(trichloromethyl)benzene

Structure for CHEM045339: 1-(dichloromethyl)-2-(trichloromethyl)benzene