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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:01:15 UTC

Update Date

2021-09-26 23:04:37 UTC

HMDB ID

HMDB0252192

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenazaquin

Description

fenazaquin belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. fenazaquin is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenazaquin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenazaquin 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

HMDB0252192
     RDKit          3D
Fenazaquin
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6956   -0.2606    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1939   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -1.5145   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    0.9240   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.1509   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.3020   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    0.6345   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.8338   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.2269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0260   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.4355   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -0.5200   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.8198   -0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -2.7705   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -2.3610   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -1.0803   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4014   -0.7077   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919    0.6331   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    1.5937   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    1.2265   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.1259   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    0.6794    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.3458    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846   -0.4387    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7786    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.9422    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.4700   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -2.2782   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.8056   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    0.8867   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    1.8841   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    0.9387   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    0.1543   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7575   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    1.9502   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.7992    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.5828   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -0.5995    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -3.8143   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1997   -1.4629   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7428    0.9324   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935    2.6302    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.9676    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.8294    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2274    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
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  8 22  1  0
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 23  5  1  0
 21 12  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END


  Mrv1572004191602192D          

 23 25  0  0  0  0            999 V2000
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252192

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3

> <INCHI_KEY>
DMYHGDXADUDKCQ-UHFFFAOYSA-N

> <FORMULA>
C20H22N2O

> <MOLECULAR_WEIGHT>
306.409

> <EXACT_MASS>
306.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.586118464218586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-tert-butylphenyl)ethoxy]quinazoline

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.420039395666668

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.51453002095253

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
93.61070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenazaquin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252192
     RDKit          3D
Fenazaquin
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6956   -0.2606    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1939   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -1.5145   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    0.9240   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.1509   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.3020   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    0.6345   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.8338   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.2269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0260   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.4355   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -0.5200   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.8198   -0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -2.7705   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -2.3610   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -1.0803   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4014   -0.7077   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919    0.6331   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    1.5937   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    1.2265   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.1259   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    0.6794    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.3458    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846   -0.4387    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7786    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.9422    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.4700   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -2.2782   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.8056   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    0.8867   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    1.8841   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    0.9387   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    0.1543   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7575   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    1.9502   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.7992    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.5828   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -0.5995    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -3.8143   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1997   -1.4629   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7428    0.9324   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935    2.6302    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.9676    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.8294    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2274    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 21 12  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.107  -6.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.567  -9.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   17                                                       
CONECT    7    5   18                                                       
CONECT    8   10   15                                                       
CONECT    9   11   15                                                       
CONECT   10    8   16                                                       
CONECT   11    9   16                                                       
CONECT   12   13   15                                                       
CONECT   13   12   23                                                       
CONECT   14   21   22                                                       
CONECT   15    8    9   12                                                  
CONECT   16   10   11   20                                                  
CONECT   17    6   18   19                                                  
CONECT   18    7   17   21                                                  
CONECT   19   17   22   23                                                  
CONECT   20    1    2    3   16                                             
CONECT   21   14   18                                                       
CONECT   22   14   19                                                       
CONECT   23   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0252192
HETATM    1  C1  UNL     1       5.696  -0.261   1.288  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.121  -0.194  -0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.383  -1.515  -0.780  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.888   0.924  -0.813  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.658   0.151  -0.067  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.946   0.302  -1.235  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.605   0.634  -1.222  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.905   0.834  -0.038  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.518   1.227  -0.021  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.399   0.026  -0.051  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.766   0.436  -0.041  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.744  -0.520  -0.087  1.00  0.00           C  
HETATM   13  N1  UNL     1      -3.459  -1.820  -0.143  1.00  0.00           N  
HETATM   14  C12 UNL     1      -4.432  -2.770  -0.191  1.00  0.00           C  
HETATM   15  N2  UNL     1      -5.707  -2.361  -0.179  1.00  0.00           N  
HETATM   16  C13 UNL     1      -6.066  -1.080  -0.124  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.401  -0.708  -0.116  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.692   0.633  -0.058  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.694   1.594  -0.010  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.370   1.227  -0.019  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.062  -0.126  -0.076  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.625   0.679   1.131  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.971   0.346   1.115  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.785  -0.439   1.202  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.576   0.779   1.714  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.179  -0.942   1.957  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.185  -1.470  -1.863  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.722  -2.278  -0.320  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.429  -1.806  -0.552  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.806   0.887  -1.907  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.403   1.884  -0.472  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.909   0.939  -0.429  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.453   0.154  -2.181  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.029   0.758  -2.142  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.731   1.950  -0.828  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.769   1.799   0.925  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.220  -0.583  -0.949  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.220  -0.599   0.860  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.144  -3.814  -0.235  1.00  0.00           H  
HETATM   40  H17 UNL     1      -8.200  -1.463  -0.154  1.00  0.00           H  
HETATM   41  H18 UNL     1      -8.743   0.932  -0.053  1.00  0.00           H  
HETATM   42  H19 UNL     1      -6.993   2.630   0.033  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.560   1.968   0.020  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.088   0.829   2.084  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.529   0.227   2.040  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    5
CONECT    3   27   28   29
CONECT    4   30   31   32
CONECT    5    6    6   23
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   22
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14
CONECT   14   15   15   39
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   22   23   23   44
CONECT   23   45
END

HMDB0252192
     RDKit          3D
Fenazaquin
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6956   -0.2606    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1939   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -1.5145   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    0.9240   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.1509   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.3020   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    0.6345   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.8338   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.2269   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.0260   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.4355   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -0.5200   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.8198   -0.1432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -2.7705   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -2.3610   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -1.0803   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4014   -0.7077   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919    0.6331   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    1.5937   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    1.2265   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.1259   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    0.6794    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.3458    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846   -0.4387    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7786    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.9422    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.4700   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -2.2782   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -1.8056   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    0.8867   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    1.8841   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088    0.9387   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    0.1543   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7575   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    1.9502   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.7992    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.5828   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -0.5995    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -3.8143   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1997   -1.4629   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7428    0.9324   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935    2.6302    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.9676    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.8294    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    0.2274    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 21 12  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Tert-butylphenethylquinazolin-4-yl ether	ChEBI
Fenazaquin	MeSH

Chemical Formula

C₂₀H₂₂N₂O

Average Molecular Weight

306.409

Monoisotopic Molecular Weight

306.173213336

IUPAC Name

4-[2-(4-tert-butylphenyl)ethoxy]quinazoline

Traditional Name

fenazaquin

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1

InChI Identifier

InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3

InChI Key

DMYHGDXADUDKCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Phenylpropane
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Heteroaromatic compound
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinazolines (CHEBI:38593 )
Acaricides (C18727 )

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	5.11	ALOGPS
logP	5.42	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	2.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.61 m³·mol⁻¹	ChemAxon
Polarizability	34.59 Å³	ChemAxon
Number of Rings	3	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-2H]-	210.373	30932474
DeepCCS	[M+Na]+	185.732	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenazaquin	CC(C)(C)C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1	3335.3	Standard polar	33892256
Fenazaquin	CC(C)(C)C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1	2541.1	Standard non polar	33892256
Fenazaquin	CC(C)(C)C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1	2595.2	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 - Fenazaquin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-2940000000-beae865ca63774c1447c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenazaquin 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 - Fenazaquin 10V, Positive-QTOF	splash10-0a4i-0229000000-434b010086df5b055544	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 20V, Positive-QTOF	splash10-0bta-0933000000-58729318fc0dc9630dcb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 40V, Positive-QTOF	splash10-03dj-2900000000-c5a7b3a8c5ce4aeafcef	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 10V, Negative-QTOF	splash10-0a4i-0209000000-6b004bd21880dd868201	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 20V, Negative-QTOF	splash10-0a4i-0619000000-972be230501aebd37ff4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 40V, Negative-QTOF	splash10-014i-0900000000-bbc6af900b1fd75a69c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 10V, Positive-QTOF	splash10-0a4i-0209000000-970d62fe3d69041908be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 20V, Positive-QTOF	splash10-0a4i-9601000000-3cbf2476dab61af9cbca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 40V, Positive-QTOF	splash10-0006-9710000000-7f46da177dada432f1cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 10V, Negative-QTOF	splash10-0a4j-0509000000-ab0d67a20cdf306dc223	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 20V, Negative-QTOF	splash10-052b-0904000000-8fae3e4383b3b4051737	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenazaquin 40V, Negative-QTOF	splash10-0002-2900000000-29b26b3ff8c84db9633e	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18727

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86356

PDB ID

Not Available

ChEBI ID

38593

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 Fenazaquin (HMDB0252192)

MOL for HMDB0252192 (Fenazaquin)

3D MOL for HMDB0252192 (Fenazaquin)

3D SDF for HMDB0252192 (Fenazaquin)

3D-SDF for HMDB0252192 (Fenazaquin)

PDB for HMDB0252192 (Fenazaquin)

3D PDB for HMDB0252192 (Fenazaquin)

SMILES for HMDB0252192 (Fenazaquin)

INCHI for HMDB0252192 (Fenazaquin)

Structure for HMDB0252192 (Fenazaquin)

3D Structure for HMDB0252192 (Fenazaquin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra