ContaminantDB: Showing structure for CHEM043090: Phenol, 3-bromo-5-chloro-

22630180
  -OEChem-10101914543D

13 13  0     0  0  0  0  0  0999 V2000
    3.0524   -1.1055    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.9341   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    2.7642   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    1.4218    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.9324    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.5353    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.4435   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -0.8406    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -1.3300   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    1.6321   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.9182    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -2.4035   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    2.9244   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22630180

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 0.15
11 0.15
12 0.15
13 0.45
2 -0.18
3 -0.53
4 0.08
5 -0.15
6 -0.15
7 0.11
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01594F2400000001

> <PUBCHEM_MMFF94_ENERGY>
17.0338

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17401766818333025703
12423570 1 9797204307954477231
12716758 59 17981328880975310398
16945 1 18266740177737183174
18185500 45 18339081617399806295
193761 8 18410855498825539684
20645477 70 17833822056205983679
20871998 184 18201155460276327270
20871998 22 18341621455095792638
21040471 1 17762055441500105924
23552423 10 18259989288270407054
23552449 1 18411134706180532062
241688 4 18410573998046922426
2748010 2 18339634641699442534
29004967 10 18120372322253893851

> <PUBCHEM_SHAPE_MULTIPOLES>
187.16
3.31
2.47
0.63
1.73
1.29
0
-2.39
0
-1.03
0
0.04
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.022

> <PUBCHEM_SHAPE_VOLUME>
117.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043090: Phenol, 3-bromo-5-chloro-

Structure for CHEM043090: Phenol, 3-bromo-5-chloro-