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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:43:35 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259802

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vibunazole

Description

1-(4-chlorophenoxy)-3,3-dimethyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butan-2-ol, also known as bay N-7133, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 1-(4-chlorophenoxy)-3,3-dimethyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vibunazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vibunazole 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

HMDB0259802
     RDKit          3D
vibunazole
 41 42  0  0  0  0  0  0  0  0999 V2000
   -2.8344   -0.4658    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.5668    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -1.7094    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.0237   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.6939    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.1592    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    0.3865   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.5519    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.9147    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -0.3610   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7269   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -1.6518   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -2.1233   -0.3016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -2.2428    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.8589    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.7982   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    2.3105   -0.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    3.2998    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    3.4615   -0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    2.5732   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.8674   -1.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.2863    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.6534   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.5214    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.3208    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.2848    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -2.4117    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.2487   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.8301   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.5016   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.7255    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.1795   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.3680    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.3771   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -0.2603   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.9693    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.2958    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    2.6449   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.5211   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    3.8637    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    2.5083   -1.4407 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15  9  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
M  END


  Mrv1652309122100432D          

 21 22  0  0  0  0            999 V2000
    4.8588    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -0.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    0.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193   -1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193   -2.7858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  7 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259802

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C(O)(COC1=CC=C(Cl)C=C1)CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3

> <INCHI_KEY>
OCQPZTCGZAFWSG-UHFFFAOYSA-N

> <FORMULA>
C15H20ClN3O2

> <MOLECULAR_WEIGHT>
309.79

> <EXACT_MASS>
309.1244046

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.9710076726044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenoxy)-3,3-dimethyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butan-2-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.878418313

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.106772055421438

> <JCHEM_PKA_STRONGEST_BASIC>
2.2652179798834005

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
93.4869

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vibunazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259802
     RDKit          3D
vibunazole
 41 42  0  0  0  0  0  0  0  0999 V2000
   -2.8344   -0.4658    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.5668    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -1.7094    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.0237   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.6939    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.1592    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    0.3865   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.5519    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.9147    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -0.3610   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7269   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -1.6518   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -2.1233   -0.3016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -2.2428    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.8589    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.7982   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    2.3105   -0.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    3.2998    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    3.4615   -0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    2.5732   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.8674   -1.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.2863    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.6534   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.5214    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.3208    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.2848    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -2.4117    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.2487   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.8301   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.5016   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.7255    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.1795   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.3680    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.3771   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -0.2603   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.9693    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.2958    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    2.6449   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.5211   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    3.8637    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    2.5083   -1.4407 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15  9  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       9.070   0.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.300   2.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.530   3.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.633   3.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.966   1.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.632   0.698   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.632  -0.842   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.878  -1.747   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.402  -3.212   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.862  -3.212   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.386  -1.747   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.736   0.134   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.276   0.134   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.046  -1.199   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.586  -1.199   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.356  -2.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.586  -3.867   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.046  -3.867   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.276  -2.533   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      12.356  -5.200   0.000  0.00  0.00          Cl+0
HETATM   21  O   UNK     0       6.196   2.802   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   12   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21    5                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0259802
HETATM    1  C1  UNL     1      -2.834  -0.466   0.634  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.426  -0.567   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.776  -1.709   0.924  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.453  -1.024  -1.301  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.647   0.694   0.251  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.540   1.159   1.566  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.811   0.386  -0.134  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.416  -0.552   0.690  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.733  -0.915   0.446  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.454  -0.361  -0.600  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.746  -0.727  -0.827  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.337  -1.652  -0.013  1.00  0.00           C  
HETATM   13 CL1  UNL     1       6.995  -2.123  -0.302  1.00  0.00          CL  
HETATM   14  C11 UNL     1       4.674  -2.243   1.048  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.367  -1.859   1.262  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.027   1.798  -0.672  1.00  0.00           C  
HETATM   17  N1  UNL     1      -2.341   2.311  -0.602  1.00  0.00           N  
HETATM   18  C14 UNL     1      -2.813   3.300   0.163  1.00  0.00           C  
HETATM   19  N2  UNL     1      -4.109   3.461  -0.110  1.00  0.00           N  
HETATM   20  C15 UNL     1      -4.444   2.573  -1.046  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.366   1.867  -1.349  1.00  0.00           N  
HETATM   22  H1  UNL     1      -3.097  -1.286   1.371  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.522  -0.653  -0.210  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.101   0.521   1.061  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.416  -1.321   1.889  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.057  -2.285   0.335  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.619  -2.412   1.194  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.698  -0.249  -2.026  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.221  -1.830  -1.422  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.469  -1.502  -1.495  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.189   0.726   2.173  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.899   0.180  -1.211  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.346   1.368   0.035  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.931   0.377  -1.223  1.00  0.00           H  
HETATM   35  H14 UNL     1       5.266  -0.260  -1.663  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.185  -2.969   1.664  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.804  -2.296   2.083  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.307   2.645  -0.439  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.765   1.521  -1.716  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.257   3.864   0.870  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.467   2.508  -1.441  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4    5
CONECT    3   25   26   27
CONECT    4   28   29   30
CONECT    5    6    7   16
CONECT    6   31
CONECT    7    8   32   33
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   14
CONECT   14   15   15   36
CONECT   15   37
CONECT   16   17   38   39
CONECT   17   18   21
CONECT   18   19   19   40
CONECT   19   20
CONECT   20   21   21   41
END

HMDB0259802
     RDKit          3D
vibunazole
 41 42  0  0  0  0  0  0  0  0999 V2000
   -2.8344   -0.4658    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.5668    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -1.7094    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.0237   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.6939    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.1592    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    0.3865   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.5519    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.9147    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -0.3610   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7269   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -1.6518   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -2.1233   -0.3016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -2.2428    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.8589    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.7982   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    2.3105   -0.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    3.2998    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    3.4615   -0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    2.5732   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.8674   -1.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.2863    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.6534   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.5214    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -1.3208    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.2848    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -2.4117    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.2487   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.8301   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.5016   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.7255    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.1795   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.3680    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.3771   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -0.2603   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.9693    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -2.2958    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    2.6449   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.5211   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    3.8637    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    2.5083   -1.4407 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15  9  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 20 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bay N-7133	Kegg
1-(4-Chlorophenoxy)-3,3'-dimethyl-2-(1,2,4-triazol-1-yl)methyl-2-butanol	MeSH
BAY N 7133	MeSH
Bay N7133	MeSH

Chemical Formula

C₁₅H₂₀ClN₃O₂

Average Molecular Weight

309.79

Monoisotopic Molecular Weight

309.1244046

IUPAC Name

1-(4-chlorophenoxy)-3,3-dimethyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butan-2-ol

Traditional Name

vibunazole

CAS Registry Number

Not Available

SMILES

CC(C)(C)C(O)(COC1=CC=C(Cl)C=C1)CN1C=NC=N1

InChI Identifier

InChI=1S/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3

InChI Key

OCQPZTCGZAFWSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Halobenzene
Chlorobenzene
Alkyl aryl ether
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
1,2,4-triazole
Tertiary alcohol
Azole
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
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	2.82	ALOGPS
logP	2.88	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.49 m³·mol⁻¹	ChemAxon
Polarizability	31.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	170.819	32859911
AllCCS	[M+H-H2O]+	167.557	32859911
AllCCS	[M+Na]+	174.708	32859911
AllCCS	[M+NH4]+	173.84	32859911
AllCCS	[M-H]-	173.952	32859911
AllCCS	[M+Na-2H]-	174.0	32859911
AllCCS	[M+HCOO]-	174.17	32859911
DeepCCS	[M+H]+	167.744	30932474
DeepCCS	[M-H]-	165.386	30932474
DeepCCS	[M-2H]-	198.272	30932474
DeepCCS	[M+Na]+	173.837	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
vibunazole	CC(C)(C)C(O)(COC1=CC=C(Cl)C=C1)CN1C=NC=N1	3247.0	Standard polar	33892256
vibunazole	CC(C)(C)C(O)(COC1=CC=C(Cl)C=C1)CN1C=NC=N1	2259.6	Standard non polar	33892256
vibunazole	CC(C)(C)C(O)(COC1=CC=C(Cl)C=C1)CN1C=NC=N1	2399.2	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 - Vibunazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-1da4af4d1639312d9c37	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vibunazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vibunazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vibunazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

110253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123676

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 Vibunazole (HMDB0259802)

MOL for HMDB0259802 (Vibunazole)

3D MOL for HMDB0259802 (Vibunazole)

3D SDF for HMDB0259802 (Vibunazole)

3D-SDF for HMDB0259802 (Vibunazole)

PDB for HMDB0259802 (Vibunazole)

3D PDB for HMDB0259802 (Vibunazole)

SMILES for HMDB0259802 (Vibunazole)

INCHI for HMDB0259802 (Vibunazole)

Structure for HMDB0259802 (Vibunazole)

3D Structure for HMDB0259802 (Vibunazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra