ContaminantDB: Showing structure for CHEM046059: 4-chloro-2,3-dimethylphenol

74075
  -OEChem-10111914573D

19 19  0     0  0  0  0  0  0999 V2000
    3.0992    0.4616    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.5844    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.6950   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -0.7298   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    0.4606   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -1.9658    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -2.0520   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.6856   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -2.8044   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -2.2395    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -1.8757   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -2.4951   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -2.0018    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.7415    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    2.6779    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    2.6222   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -0.2395    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74075

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.15
17 0.15
18 0.15
19 0.45
2 -0.53
3 -0.14
4 -0.14
5 0.08
6 0.18
7 0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 donor
6 3 4 5 6 9 10 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>
6

> <PUBCHEM_CONFORMER_ID>
0001215B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6332

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265050430086369087
12423570 1 16310742363840668469
12524768 44 18341055094795627734
13380535 76 18410568479009009710
16945 1 18410575076120870436
18185500 45 18410854382091396511
193761 8 17618222801926792708
20588541 1 18410858750078417781
21040471 1 18410573946507489860
23235685 24 18410568479030063232
2334 1 17978511158684633508
23402655 69 18195790896570239381
23552423 10 18116995696401660476
23559900 14 18343028809543460580
241688 4 17833552288702499072
2748010 2 18122340447935737484
5084963 1 17842284945147441786
528886 8 18411132567302545600
66348 1 18339366236397968726

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
3.26
2.23
0.61
0.88
0.58
0
-0.2
0
-0.24
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.318

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046059: 4-chloro-2,3-dimethylphenol

Structure for CHEM046059: 4-chloro-2,3-dimethylphenol