ContaminantDB: Showing structure for CHEM017697: (2-Methylphenoxy)acetic acid

74651
  -OEChem-10091912473D

22 22  0     0  0  0  0  0  0999 V2000
    0.7047    0.0379   -0.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    0.8268    0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.9715   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -0.9895    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.1375   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.8694    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    1.3847   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -2.3324    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    0.3779    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.5049   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    0.7957    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    0.0972    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -1.7374    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    2.2703   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -2.6104   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -2.3242    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -3.1140    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    0.4715    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    2.4757   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    1.7783   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    0.9003    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    0.3933    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
15
11
21
7
2
16
17
5
10
8
18
12
6
3
19
4
9
13
14
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.34
12 0.66
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.65
22 0.5
3 -0.57
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 5 6 7 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>
0001239B00000001

> <PUBCHEM_MMFF94_ENERGY>
31.8688

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341890788300034864
11132069 177 18408603660604763313
12251169 10 18337390542989193068
12932764 1 17703788154368488004
13024252 1 14056713548397400765
13380535 76 18262800658124974991
14144814 61 18407758131799341192
14325111 11 18411138008899599924
15219456 202 18201442449964308318
15669948 3 18264776634732723054
15775835 57 18335140860356761408
16945 1 18335996328106760111
18186145 218 18201444618849069472
20361792 2 16226041227991787150
20510252 161 18343022181438355465
20528008 55 18341608247907417801
20645464 45 18273217495093739005
20871998 184 18270688700192097007
21501502 16 18123470737325608276
23402539 116 18270953648577498111
23463225 33 18187366476272548886
23559900 14 18342176631811892828
257057 1 17477195502385310935
2748010 2 18046641009989462703
369184 2 18060701701676002997
43471831 8 18187644665726372803
6333449 129 18411414029431232077
69090 78 18273491286653817911
7364860 26 17981046306386888135

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.83
1.79
0.73
4.65
0.72
-0.02
-1.02
-1.09
-0.8
0.01
0.12
-0.04
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.779

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017697: (2-Methylphenoxy)acetic acid

Structure for CHEM017697: (2-Methylphenoxy)acetic acid