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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:18:29 UTC

Update Date

2021-09-26 23:04:59 UTC

HMDB ID

HMDB0252420

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flutrimazole

Description

Flutrimazole, also known as funcenal or cutimian, belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety. Based on a literature review a significant number of articles have been published on Flutrimazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flutrimazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flutrimazole 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

  Mrv1652306231722412D          

 26 29  0  0  0  0            999 V2000
    2.2413    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.2893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.2322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.5357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
M  END

HMDB0252420
     RDKit          3D
Flutrimazole
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.5195    4.1017   -1.1926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    3.1326   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    3.0737    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.0700    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.1134   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.0029    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -1.2508   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.6099    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -2.7391   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -3.5511   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -3.2143   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -2.0717   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    0.3123   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.4245   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.6443   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.7803   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.3296   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.5737   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -1.6991    0.6540 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.1422    1.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.1804    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -0.9191    3.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.2866    3.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.7805    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.1992   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    2.1798   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    3.8269    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    2.0781    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -1.0174    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -2.9940    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -4.4409   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -3.8451   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -1.8178   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    2.1667   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.5440   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.9592   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.0389   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.1035    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.5790    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    1.7230    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.4743   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.2437   -2.7128 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 12  7  1  0
 18 13  1  0
 24 20  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

  Mrv1652306231722412D          

 26 29  0  0  0  0            999 V2000
    2.2413    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.2893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.2322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.5357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252420

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H

> <INCHI_KEY>
QHMWCHQXCUNUAK-UHFFFAOYSA-N

> <FORMULA>
C22H16F2N2

> <MOLECULAR_WEIGHT>
346.381

> <EXACT_MASS>
346.128154849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59153802306549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-fluorophenyl)(4-fluorophenyl)phenylmethyl]-1H-imidazole

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.520810867

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.623542222318094

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
99.3925

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flutrimazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252420
     RDKit          3D
Flutrimazole
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.5195    4.1017   -1.1926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    3.1326   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    3.0737    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.0700    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.1134   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.0029    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -1.2508   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.6099    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -2.7391   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -3.5511   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -3.2143   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -2.0717   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    0.3123   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.4245   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.6443   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.7803   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.3296   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.5737   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -1.6991    0.6540 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.1422    1.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.1804    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -0.9191    3.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.2866    3.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.7805    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.1992   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    2.1798   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    3.8269    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    2.0781    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -1.0174    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -2.9940    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -4.4409   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -3.8451   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -1.8178   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    2.1667   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.5440   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.9592   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.0389   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.1035    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.5790    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    1.7230    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.4743   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.2437   -2.7128 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 12  7  1  0
 18 13  1  0
 24 20  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       4.184   5.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.517   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.517   2.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.184   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.850   2.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.850   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.184   0.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.644   0.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.874  -0.794   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.334  -0.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.436   0.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.334   1.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.874   1.874   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      -1.976   0.540   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0       5.724   0.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.494   1.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.034   1.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.804   0.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.034  -0.794   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.494  -0.794   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       6.173  -2.300   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0       4.184  -1.000   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.938  -1.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.414  -3.370   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.954  -3.370   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.430  -1.905   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   15   22                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    7   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22    7   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0252420
HETATM    1  F1  UNL     1      -3.520   4.102  -1.193  1.00  0.00           F  
HETATM    2  C1  UNL     1      -2.642   3.133  -0.798  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.150   3.074   0.485  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.256   2.070   0.854  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.832   1.113  -0.026  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.106   0.003   0.314  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.510  -1.251  -0.195  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.740  -1.610   0.337  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.422  -2.739  -0.064  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.885  -3.551  -1.022  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.667  -3.214  -1.564  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.000  -2.072  -1.144  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.415   0.312  -0.327  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.618   1.425  -1.091  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.853   1.644  -1.662  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.908   0.780  -1.492  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.675  -0.330  -0.717  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.451  -0.574  -0.136  1.00  0.00           C  
HETATM   19  F2  UNL     1       2.284  -1.699   0.654  1.00  0.00           F  
HETATM   20  N1  UNL     1       0.351  -0.142   1.724  1.00  0.00           N  
HETATM   21  C18 UNL     1       0.021  -1.180   2.483  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.460  -0.919   3.782  1.00  0.00           C  
HETATM   23  N2  UNL     1       1.046   0.287   3.747  1.00  0.00           N  
HETATM   24  C20 UNL     1       0.994   0.781   2.506  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.350   1.199  -1.324  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.229   2.180  -1.698  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.481   3.827   1.185  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.921   2.078   1.860  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.242  -1.017   1.100  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.396  -2.994   0.380  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.430  -4.441  -1.332  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.245  -3.845  -2.311  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.940  -1.818  -1.590  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.814   2.167  -1.261  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.017   2.544  -2.280  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.889   0.959  -1.948  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.504  -1.039  -0.565  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.476  -2.103   2.260  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.341  -1.579   4.647  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.390   1.723   2.195  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.054   0.474  -2.064  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.631   2.244  -2.713  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   26
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   25
CONECT    6    7   13   20
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   33
CONECT   13   14   14   18
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19
CONECT   20   21   24
CONECT   21   22   22   38
CONECT   22   23   39
CONECT   23   24   24
CONECT   24   40
CONECT   25   26   26   41
CONECT   26   42
END

HMDB0252420
     RDKit          3D
Flutrimazole
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.5195    4.1017   -1.1926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    3.1326   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    3.0737    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    2.0700    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.1134   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.0029    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -1.2508   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -1.6099    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -2.7391   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -3.5511   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -3.2143   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -2.0717   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    0.3123   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.4245   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.6443   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.7803   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.3296   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.5737   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -1.6991    0.6540 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.1422    1.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.1804    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -0.9191    3.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.2866    3.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    0.7805    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.1992   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    2.1798   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    3.8269    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    2.0781    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -1.0174    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -2.9940    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -4.4409   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -3.8451   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -1.8178   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    2.1667   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.5440   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.9592   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -1.0389   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -2.1035    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.5790    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    1.7230    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.4743   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.2437   -2.7128 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
 12  7  1  0
 18 13  1  0
 24 20  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,4'-Difluorotrityl)imidazole	ChEBI
1-(O-Fluoro-alpha-(p-fluorophenyl)-alpha-phenylbenzyl)imidazole	ChEBI
Flutrimazol	ChEBI
Flutrimazolum	ChEBI
1-(O-Fluoro-a-(p-fluorophenyl)-a-phenylbenzyl)imidazole	Generator
1-(O-Fluoro-α-(p-fluorophenyl)-α-phenylbenzyl)imidazole	Generator
UR-4056flutrimazole	HMDB
Funcenal	HMDB
Uriach brand OF flutrimazole	HMDB
Biohorm brand OF flutrimazole	HMDB
Cutimian	HMDB
Farma lepori brand OF flutrimazole	HMDB
Flusporan	HMDB
Menarini brand OF flutrimazole	HMDB
Micetal	HMDB
1-((2-Fluorophenyl)(4-fluorophenyl)phenylmethyl)-1H-imidazole	HMDB

Chemical Formula

C₂₂H₁₆F₂N₂

Average Molecular Weight

346.381

Monoisotopic Molecular Weight

346.128154849

IUPAC Name

1-[(2-fluorophenyl)(4-fluorophenyl)phenylmethyl]-1H-imidazole

Traditional Name

flutrimazole

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H

InChI Key

QHMWCHQXCUNUAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organofluoride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:82864 )
imidazole antifungal drug (CHEBI:82864 )
monofluorobenzenes (CHEBI:82864 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252420)

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	4.73	ALOGPS
logP	5.52	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	6.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.39 m³·mol⁻¹	ChemAxon
Polarizability	34.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.603	30932474
DeepCCS	[M-H]-	175.245	30932474
DeepCCS	[M-2H]-	209.232	30932474
DeepCCS	[M+Na]+	184.46	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flutrimazole	FC1=CC=C(C=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1F	3551.9	Standard polar	33892256
Flutrimazole	FC1=CC=C(C=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1F	2018.8	Standard non polar	33892256
Flutrimazole	FC1=CC=C(C=C1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1F	2498.4	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 - Flutrimazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-7090000000-61d4a8946db1f8511b44	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flutrimazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 10V, Positive-QTOF	splash10-0002-0019000000-7258ddb462e1f233da96	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 20V, Positive-QTOF	splash10-0002-1039000000-691ea73a1764e2434dec	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 40V, Positive-QTOF	splash10-0uxr-5090000000-445281695e605a4dbbac	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 10V, Negative-QTOF	splash10-0002-0009000000-1c3b8552a1d677e81c20	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 20V, Negative-QTOF	splash10-0002-1009000000-a3d5090a7fe73046fa9c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 40V, Negative-QTOF	splash10-0002-7092000000-55680acd8bfd66cf2e26	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 10V, Positive-QTOF	splash10-004i-0090000000-e8496d61578a48847f55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 20V, Positive-QTOF	splash10-004i-0090000000-e8496d61578a48847f55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 40V, Positive-QTOF	splash10-004i-0090000000-4a89e4a690f8841f1266	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 10V, Negative-QTOF	splash10-0002-0009000000-2f19a52863316ead9a98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 20V, Negative-QTOF	splash10-0002-0009000000-2f19a52863316ead9a98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flutrimazole 40V, Negative-QTOF	splash10-014j-2297000000-dbd9d552bea4edcb419a	2021-10-12	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

DB13425

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flutrimazole

METLIN ID

Not Available

PubChem Compound

3401

PDB ID

Not Available

ChEBI ID

82864

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 Flutrimazole (HMDB0252420)

MOL for HMDB0252420 (Flutrimazole)

3D MOL for HMDB0252420 (Flutrimazole)

3D SDF for HMDB0252420 (Flutrimazole)

3D-SDF for HMDB0252420 (Flutrimazole)

PDB for HMDB0252420 (Flutrimazole)

3D PDB for HMDB0252420 (Flutrimazole)

SMILES for HMDB0252420 (Flutrimazole)

INCHI for HMDB0252420 (Flutrimazole)

Structure for HMDB0252420 (Flutrimazole)

3D Structure for HMDB0252420 (Flutrimazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra