ContaminantDB: Showing structure for CHEM012600: Benzene, 1-chloro-4-(trichloromethyl)-

21277
  -OEChem-10091910243D

15 15  0     0  0  0  0  0  0999 V2000
   -2.5755   -0.8410    1.4653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    1.6330   -0.0062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.8543   -1.4613 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    0.0111    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    0.0063    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.2009    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    1.2150   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    0.0047   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.1994    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    1.2164   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    0.0092    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -2.1554    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    2.1854   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -2.1478    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    2.1655   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21277

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000531D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5017

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18336839632150881858
12138202 97 16950828280799841303
12423570 1 9100341839968207009
124424 183 17821997705964036266
12932764 1 18060421326100176368
13214271 11 18335424555863283740
14128692 85 17845640581626212511
14325111 11 18410573985568338436
15775835 57 18131070420168356653
16945 1 18338517546676120582
17844478 74 18187378661194819249
18186145 218 17240205422083391094
18534176 82 17167854288226218655
200 152 18271800263835429759
20201158 50 18260547814054098731
23402539 116 18113610197400253351
23402655 69 18196639723541039301
2748010 2 18267590100315183494
29004967 10 18335146383758582954
3248919 1 18040432200438621596
5084963 1 17917142913670419739
528886 8 18409725127857378320
63268167 104 18271807873947571256
8030462 33 18335414673175112855

> <PUBCHEM_SHAPE_MULTIPOLES>
233.85
5.52
1.54
1.04
2.98
0.31
0
0.11
0.01
-0.55
0
-1.06
-0.35
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.676

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012600: Benzene, 1-chloro-4-(trichloromethyl)-

Structure for CHEM012600: Benzene, 1-chloro-4-(trichloromethyl)-