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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:45:25 UTC

Update Date

2021-09-26 23:07:23 UTC

HMDB ID

HMDB0253861

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-

Description

Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-, also known as 4-(2-(3,4-bis-difluoromethoxyphenyl)-2-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-ethyl)-3-methylpyridine-1-oxide, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112114452D          

 40 42  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END

HMDB0253861
     RDKit          3D
Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.0597    3.7041   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    3.8146    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.9389    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    5.0848    0.8618 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9942    6.1912    0.7301 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6612    4.0791    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    2.9247    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    2.7931    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    1.5256    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.6259    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.2225   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.9313    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -1.3170   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.5227   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.9736   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -2.3359   -1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1348    1.0023   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -0.5822    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4326   -2.8458    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 11 12  2  0
 12 13  1  0
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 17 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  2  0
  8  2  1  0
 26 11  1  0
 40 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 16 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 32 57  1  0
 37 58  1  0
 40 59  1  0
M  CHG  2   4   1   5  -1
M  END


  Mrv1652309112114452D          

 40 42  0  0  0  0            999 V2000
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
HMDB0253861

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CC(C2=CC=C(C=C2)C(O)(C(F)(F)F)C(F)(F)F)C2=CC(OC(F)F)=C(OC(F)F)C=C2)C=C[N+]([O-])=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H19F10NO4/c1-13-12-36(38)9-8-15(13)10-18(16-4-7-19(39-21(26)27)20(11-16)40-22(28)29)14-2-5-17(6-3-14)23(37,24(30,31)32)25(33,34)35/h2-9,11-12,18,21-22,37H,10H2,1H3

> <INCHI_KEY>
QJLFNDIEDQOREP-UHFFFAOYSA-N

> <FORMULA>
C25H19F10NO4

> <MOLECULAR_WEIGHT>
587.414

> <EXACT_MASS>
587.115439726

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.75897567350292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[3,4-bis(difluoromethoxy)phenyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl}-3-methylpyridin-1-ium-1-olate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
6.630576058

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.430661226028497

> <JCHEM_PKA_STRONGEST_BASIC>
1.6332266812840195

> <JCHEM_POLAR_SURFACE_AREA>
65.63000000000001

> <JCHEM_REFRACTIVITY>
121.45650000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[3,4-bis(difluoromethoxy)phenyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl}-3-methylpyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253861
     RDKit          3D
Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.0597    3.7041   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    3.8146    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.9389    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    5.0848    0.8618 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9942    6.1912    0.7301 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6612    4.0791    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    2.9247    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    2.7931    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    1.5256    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.6259    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.2225   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.9313    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -1.3170   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.5227   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.9736   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -2.3359   -1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.9018   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    0.3640    0.4913 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120   -1.3113   -0.3826 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.8356    0.8761 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.2640   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -0.8472   -2.5717 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386    1.0675   -2.0817 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -0.4171   -3.5856 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.6316   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.0023   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -0.5822    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -1.1425    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -2.2604    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -2.8458    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -3.9604    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064   -4.6503    2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -5.9413    2.2326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -4.8095    2.3319 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -2.3105   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -2.9540   -1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -2.5995   -2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -2.3400   -3.2019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -3.6273   -3.5848 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.1970   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    3.4569   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    3.0378    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    4.7109   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    5.7396   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    4.1470    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    2.1450    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    1.7505    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.9788    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    1.1944   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.5925    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -2.2594    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -2.5098   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.2498   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.9179   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.7072    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -2.6733    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -4.1905    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -1.7514   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.7363   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  2  0
  8  2  1  0
 26 11  1  0
 40 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 16 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 32 57  1  0
 37 58  1  0
 40 59  1  0
M  CHG  2   4   1   5  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O-1
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541 -11.550   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       7.081 -11.550   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       5.541 -10.010   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       5.541 -13.090   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       2.461 -11.550   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       0.921 -11.550   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       2.461 -10.010   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       2.461 -13.090   0.000  0.00  0.00           F+0
HETATM   26  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0      12.003  -2.310   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0      10.669  -4.620   0.000  0.00  0.00           F+0
HETATM   37  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   39  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0       5.335   1.540   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   22   26                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17                                                            
CONECT   27   10   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0253861
HETATM    1  C1  UNL     1      -2.060   3.704  -0.239  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.756   3.815   0.431  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.022   4.939   0.281  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.201   5.085   0.862  1.00  0.00           N1+
HETATM    5  O1  UNL     1       1.994   6.191   0.730  1.00  0.00           O1-
HETATM    6  C4  UNL     1       1.661   4.079   1.639  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.930   2.925   1.831  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.298   2.793   1.215  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.050   1.526   1.455  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.004   0.626   0.255  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.365   0.223  -0.144  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.958  -0.931   0.314  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.246  -1.317  -0.047  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.988  -0.523  -0.905  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.342  -0.974  -1.252  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.252  -2.336  -1.620  1.00  0.00           O  
HETATM   17  C14 UNL     1       5.213  -0.902  -0.038  1.00  0.00           C  
HETATM   18  F1  UNL     1       5.316   0.364   0.491  1.00  0.00           F  
HETATM   19  F2  UNL     1       6.512  -1.311  -0.383  1.00  0.00           F  
HETATM   20  F3  UNL     1       4.777  -1.836   0.876  1.00  0.00           F  
HETATM   21  C15 UNL     1       4.977  -0.264  -2.412  1.00  0.00           C  
HETATM   22  F4  UNL     1       6.245  -0.847  -2.572  1.00  0.00           F  
HETATM   23  F5  UNL     1       5.239   1.068  -2.082  1.00  0.00           F  
HETATM   24  F6  UNL     1       4.312  -0.417  -3.586  1.00  0.00           F  
HETATM   25  C16 UNL     1       2.411   0.632  -1.372  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.135   1.002  -1.008  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.857  -0.582   0.517  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.034  -1.142   1.749  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.807  -2.260   1.966  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.433  -2.846   0.895  1.00  0.00           C  
HETATM   31  O3  UNL     1      -4.207  -3.960   1.072  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.506  -4.650   2.238  1.00  0.00           C  
HETATM   33  F7  UNL     1      -3.955  -5.941   2.233  1.00  0.00           F  
HETATM   34  F8  UNL     1      -5.892  -4.809   2.332  1.00  0.00           F  
HETATM   35  C23 UNL     1      -3.288  -2.310  -0.411  1.00  0.00           C  
HETATM   36  O4  UNL     1      -3.947  -2.954  -1.429  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.933  -2.599  -2.765  1.00  0.00           C  
HETATM   38  F9  UNL     1      -5.232  -2.340  -3.202  1.00  0.00           F  
HETATM   39  F10 UNL     1      -3.481  -3.627  -3.585  1.00  0.00           F  
HETATM   40  C25 UNL     1      -2.507  -1.197  -0.560  1.00  0.00           C  
HETATM   41  H1  UNL     1      -1.905   3.457  -1.310  1.00  0.00           H  
HETATM   42  H2  UNL     1      -2.775   3.038   0.275  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.575   4.711  -0.241  1.00  0.00           H  
HETATM   44  H4  UNL     1      -0.348   5.740  -0.342  1.00  0.00           H  
HETATM   45  H5  UNL     1       2.623   4.147   2.141  1.00  0.00           H  
HETATM   46  H6  UNL     1       1.339   2.145   2.464  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.086   1.751   1.770  1.00  0.00           H  
HETATM   48  H8  UNL     1      -0.582   0.979   2.314  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.510   1.194  -0.570  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.409  -1.593   0.999  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.630  -2.259   0.366  1.00  0.00           H  
HETATM   52  H12 UNL     1       4.552  -2.510  -2.529  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.974   1.250  -2.038  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.678   1.918  -1.378  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.550  -0.707   2.632  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.915  -2.673   2.987  1.00  0.00           H  
HETATM   57  H17 UNL     1      -4.175  -4.190   3.173  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.271  -1.751  -2.939  1.00  0.00           H  
HETATM   59  H19 UNL     1      -2.360  -0.736  -1.548  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    8
CONECT    3    4   44
CONECT    4    5    6    6
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9
CONECT    9   10   47   48
CONECT   10   11   27   49
CONECT   11   12   12   26
CONECT   12   13   50
CONECT   13   14   14   51
CONECT   14   15   25
CONECT   15   16   17   21
CONECT   16   52
CONECT   17   18   19   20
CONECT   21   22   23   24
CONECT   25   26   26   53
CONECT   26   54
CONECT   27   28   28   40
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31   35
CONECT   31   32
CONECT   32   33   34   57
CONECT   35   36   40   40
CONECT   36   37
CONECT   37   38   39   58
CONECT   40   59
END

HMDB0253861
     RDKit          3D
Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-...
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.0597    3.7041   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    3.8146    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.9389    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    5.0848    0.8618 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9942    6.1912    0.7301 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6612    4.0791    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    2.9247    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    2.7931    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    1.5256    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.6259    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    0.2225   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.9313    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -1.3170   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.5227   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.9736   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -2.3359   -1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.9018   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    0.3640    0.4913 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120   -1.3113   -0.3826 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.8356    0.8761 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.2640   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -0.8472   -2.5717 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386    1.0675   -2.0817 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -0.4171   -3.5856 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.6316   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.0023   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -0.5822    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -1.1425    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -2.2604    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -2.8458    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -3.9604    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064   -4.6503    2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545   -5.9413    2.2326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -4.8095    2.3319 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -2.3105   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -2.9540   -1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -2.5995   -2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -2.3400   -3.2019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -3.6273   -3.5848 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.1970   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    3.4569   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    3.0378    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    4.7109   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    5.7396   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    4.1470    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    2.1450    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    1.7505    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.9788    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    1.1944   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -1.5925    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -2.2594    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -2.5098   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.2498   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.9179   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.7072    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -2.6733    2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -4.1905    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -1.7514   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.7363   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  2  0
  8  2  1  0
 26 11  1  0
 40 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 16 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 32 57  1  0
 37 58  1  0
 40 59  1  0
M  CHG  2   4   1   5  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-(3,4-Bis-difluoromethoxyphenyl)-2-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-ethyl)-3-methylpyridine-1-oxide	MeSH

Chemical Formula

C₂₅H₁₉F₁₀NO₄

Average Molecular Weight

587.414

Monoisotopic Molecular Weight

587.115439726

IUPAC Name

4-{2-[3,4-bis(difluoromethoxy)phenyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl}-3-methylpyridin-1-ium-1-olate

Traditional Name

4-{2-[3,4-bis(difluoromethoxy)phenyl]-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl}-3-methylpyridin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CC1=C(CC(C2=CC=C(C=C2)C(O)(C(F)(F)F)C(F)(F)F)C2=CC(OC(F)F)=C(OC(F)F)C=C2)C=C[N+]([O-])=C1

InChI Identifier

InChI=1S/C25H19F10NO4/c1-13-12-36(38)9-8-15(13)10-18(16-4-7-19(39-21(26)27)20(11-16)40-22(28)29)14-2-5-17(6-3-14)23(37,24(30,31)32)25(33,34)35/h2-9,11-12,18,21-22,37H,10H2,1H3

InChI Key

QJLFNDIEDQOREP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenoxy compound
Phenol ether
Methylpyridine
Pyridine
Pyridinium
Heteroaromatic compound
Tertiary alcohol
Fluorohydrin
Halohydrin
Azacycle
Organoheterocyclic compound
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic salt
Hydrocarbon derivative
Alkyl fluoride
Alcohol
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.12	ALOGPS
logP	6.63	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	1.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.63 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.46 m³·mol⁻¹	ChemAxon
Polarizability	46.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.401	30932474
DeepCCS	[M-H]-	212.214	30932474
DeepCCS	[M-2H]-	245.453	30932474
DeepCCS	[M+Na]+	220.159	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-	CC1=C(CC(C2=CC=C(C=C2)C(O)(C(F)(F)F)C(F)(F)F)C2=CC(OC(F)F)=C(OC(F)F)C=C2)C=C[N+]([O-])=C1	3017.8	Standard polar	33892256
Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-	CC1=C(CC(C2=CC=C(C=C2)C(O)(C(F)(F)F)C(F)(F)F)C2=CC(OC(F)F)=C(OC(F)F)C=C2)C=C[N+]([O-])=C1	2666.2	Standard non polar	33892256
Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-	CC1=C(CC(C2=CC=C(C=C2)C(O)(C(F)(F)F)C(F)(F)F)C2=CC(OC(F)F)=C(OC(F)F)C=C2)C=C[N+]([O-])=C1	3276.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8092083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9916436

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)- (HMDB0253861)

MOL for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

3D MOL for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

3D SDF for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

3D-SDF for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

PDB for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

3D PDB for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

SMILES for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

INCHI for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

Structure for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

3D Structure for HMDB0253861 (Benzenemethanol, 4-(1-(3,4-bis(difluoromethoxy)phenyl)-2-(3-methyl-1-oxido-4-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra