ContaminantDB: Showing structure for CHEM046172: 1,3,3,3-tetrachloroprop-1-ene

53400605
  -OEChem-10111915003D

9  8  0     0  0  0  0  0  0999 V2000
    1.2178    1.4111   -1.0119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0576    1.4096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.4977   -0.8819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.0180    0.2903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.0031    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    0.0290    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -0.0212   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    0.0976    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.0890   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  3  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53400605

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
2 -0.29
3 -0.29
4 -0.14
5 1.01
6 -0.29
7 -0.01
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032ED41D00000001

> <PUBCHEM_MMFF94_ENERGY>
5.732

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17275113816785332273
14390081 3 16559027212225487713
20653091 64 17458347428942682232
21040471 1 17987516072969124990
23235687 12 18260544558801067807
23552449 11 17821444672884366489
24536 1 18409739456021154553
29004967 10 18412544288703558435
3248919 1 18410295822280302043
5943 1 8406211920369802966

> <PUBCHEM_SHAPE_MULTIPOLES>
151.54
3.75
1.27
1.26
3.76
0.03
0.18
-0.02
0.83
-0.76
-0.59
-0.85
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
245.528

> <PUBCHEM_SHAPE_VOLUME>
105.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046172: 1,3,3,3-tetrachloroprop-1-ene

Structure for CHEM046172: 1,3,3,3-tetrachloroprop-1-ene