ContaminantDB: Showing structure for CHEM018088: 1,3,5-Tribromo-2-methoxy-4-methylbenzene

5067511
  -OEChem-10091913113D

19 19  0     0  0  0  0  0  0999 V2000
    0.4828    2.8920    0.2423 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.2576   -0.2458 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -2.6276    0.2045 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.4434    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.6695    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.0494    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.0774    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -0.6821   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.2743    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -1.6539   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    1.7094   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.6544   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -2.7085   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    2.5092    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    2.1431   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    1.3488    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    1.3189   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -0.2959   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    1.1210   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5067511

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 -0.15
11 0.14
12 0.28
13 0.15
2 -0.11
3 -0.11
4 -0.36
5 -0.14
6 0.11
7 0.08
8 0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
004D52F700000002

> <PUBCHEM_MMFF94_ENERGY>
44.959

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266738159123633635
11206711 2 18409727400222216741
13140716 1 17978226398226675499
13380535 21 18339090276327967275
13380536 305 18122626316647953237
161256 15 18195523916395625229
16945 1 18338793541269358331
193761 8 18266458694022883891
20511035 2 18055334856466587294
20588541 1 18263084464810283859
20645477 70 18055628680207828799
21501502 16 18338517430749095755
22802520 49 17987250936301053772
2334 1 18410854326478608107
23402539 116 18271518805953997580
23419403 2 15669475996632436472
23463225 33 18337388223548604242
23526114 1 18339360760304402751
23552423 10 18262237699006956978
23559900 14 18271814506601130740
241688 4 18266736874917921443
2748010 2 18340199679175950095
5084963 1 17987522683029204201
53812653 166 18343014501852148849
68250623 7 18338238146116158739

> <PUBCHEM_SHAPE_MULTIPOLES>
258.91
4.32
3.15
0.73
1.27
0.64
0.05
-1.23
0.75
-0.79
-0.29
-0.18
0.03
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.539

> <PUBCHEM_SHAPE_VOLUME>
167.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018088: 1,3,5-Tribromo-2-methoxy-4-methylbenzene

Structure for CHEM018088: 1,3,5-Tribromo-2-methoxy-4-methylbenzene