ContaminantDB: Showing structure for CHEM018048: 1,4-Dichloro-2,5-dimethylbenzene

70755
  -OEChem-10091913083D

18 18  0     0  0  0  0  0  0999 V2000
    2.7872   -1.4043   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.4041   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.7795    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.7795    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -0.6121    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.6121    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    1.3915    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.3917    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.6502   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -1.6497   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -2.4767    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    1.4660    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.4667   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.7146    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.7142    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.4650    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.4664   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70755

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 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>
0001146300000001

> <PUBCHEM_MMFF94_ENERGY>
23.1483

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18122625212825475580
13380535 21 18338248131756723445
14325111 11 18410575089111332321
14911166 2 18194682566345228694
16945 1 18194401095663484934
193761 8 18410575110432882695
19973954 147 18410292540244799301
20511035 2 18343575239992052748
21040471 1 18410574002363248161
21501502 16 18410856581119900837
2334 1 18338517542164758534
23402655 69 18341315787417110591
23552423 10 18333452066547499246
241688 4 18407759222536470160
2748010 2 18410855481602998429
5084963 1 18272652367576360258
68250623 7 18410578404694105606

> <PUBCHEM_SHAPE_MULTIPOLES>
209.53
3.97
2.15
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.568

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018048: 1,4-Dichloro-2,5-dimethylbenzene

Structure for CHEM018048: 1,4-Dichloro-2,5-dimethylbenzene