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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:38:18 UTC

Update Date

2021-09-26 22:59:25 UTC

HMDB ID

HMDB0248894

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

Description

(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4e)-2-(4-chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 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

HMDB0248894
     RDKit          3D
(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but...
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.9837   -0.3086   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.2441   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.0004   -0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.1605   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.4286    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -0.6275    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    1.7327    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    0.1913    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.5563    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.8679   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.3074   -0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.2419   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    4.4604   -0.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    4.3004   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    2.9982    0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.3153    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.0126   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -3.3673   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -4.0092    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -5.7353    0.1934 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -3.3425    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.9861    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -1.3411   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.1612   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6287   -0.3553    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.6405    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -0.4665    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.5807    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    1.6125    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.9101    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.4757    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.5174   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.6024   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    3.0026   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    5.1330    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.5190   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -3.9395   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -3.8855    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.4815    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
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 17 18  1  0
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 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 11  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
M  END


  Mrv1652309112104382D          

 22 23  0  0  0  0            999 V2000
    1.8904   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -2.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -3.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -3.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    2.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.2079    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 15  1  0  0  0  0
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  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248894

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClN4O2/c1-14(2,8-19-22-3)15(21,9-20-11-17-10-18-20)12-4-6-13(16)7-5-12/h4-8,10-11,21H,9H2,1-3H3

> <INCHI_KEY>
IULXCMVDEVQTBV-UHFFFAOYSA-N

> <FORMULA>
C15H19ClN4O2

> <MOLECULAR_WEIGHT>
322.79

> <EXACT_MASS>
322.1196536

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.95346670092168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-4-(methoxyimino)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.3793586786666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072202766707726

> <JCHEM_PKA_STRONGEST_BASIC>
2.7927406479053665

> <JCHEM_POLAR_SURFACE_AREA>
72.53

> <JCHEM_REFRACTIVITY>
96.64309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-chlorophenyl)-4-(methoxyimino)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248894
     RDKit          3D
(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but...
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.9837   -0.3086   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.2441   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.0004   -0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.1605   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.4286    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -0.6275    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    1.7327    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    0.1913    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.5563    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.8679   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.3074   -0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.2419   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    4.4604   -0.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    4.3004   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    2.9982    0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.3153    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.0126   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -3.3673   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -4.0092    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -5.7353    0.1934 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -3.3425    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.9861    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -1.3411   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.1612   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    0.2442   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.0916   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.3553    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.6405    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -0.4665    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.5807    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    1.6125    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.9101    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.4757    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.5174   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.6024   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    3.0026   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    5.1330    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.5190   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -3.9395   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -3.8855    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.4815    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 11  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.529  -3.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.195  -2.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.861  -1.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.425  -3.826   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.195  -5.159   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       1.425  -6.493   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.195  -7.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.965  -1.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.299  -1.928   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.299  -3.468   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.053  -4.373   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.529  -5.838   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.069  -5.838   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.545  -4.373   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.735   0.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.965   1.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.735   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.275   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.045   1.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.275   0.176   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       6.045   4.177   0.000  0.00  0.00          Cl+0
HETATM   22  O   UNK     0       1.631  -0.388   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   15   22                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    8   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22    8                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0248894
HETATM    1  C1  UNL     1       4.984  -0.309  -1.348  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.588  -0.244  -1.653  1.00  0.00           O  
HETATM    3  N1  UNL     1       2.658   0.000  -0.720  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.401   0.160  -0.835  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.605   0.429   0.387  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.124  -0.627   1.434  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.038   1.733   1.002  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.836   0.191   0.307  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.361   0.556   1.593  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.692   0.868  -0.677  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.794   2.307  -0.644  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.101   3.242  -1.305  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.545   4.460  -0.960  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.533   4.300  -0.069  1.00  0.00           C  
HETATM   15  N4  UNL     1      -2.677   2.998   0.118  1.00  0.00           N  
HETATM   16  C10 UNL     1      -1.122  -1.315   0.271  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.031  -2.013  -0.913  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.320  -3.367  -0.937  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.694  -4.009   0.214  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -2.067  -5.735   0.193  1.00  0.00          CL  
HETATM   21  C14 UNL     1      -1.795  -3.343   1.415  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.499  -1.986   1.407  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.346  -1.341  -1.304  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.169   0.161  -0.341  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.594   0.244  -2.067  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.959   0.092  -1.809  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.629  -0.355   2.371  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.922  -1.641   1.076  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.199  -0.467   1.574  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.030   2.581   0.312  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.082   1.613   1.406  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.360   1.910   1.882  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.337   0.476   1.614  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.774   0.517  -0.600  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.454   0.602  -1.742  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.297   3.003  -2.015  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.080   5.133   0.381  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.747  -1.519  -1.824  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.251  -3.940  -1.868  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.092  -3.885   2.295  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.590  -1.482   2.376  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   26
CONECT    5    6    7    8
CONECT    6   27   28   29
CONECT    7   30   31   32
CONECT    8    9   10   16
CONECT    9   33
CONECT   10   11   34   35
CONECT   11   12   15
CONECT   12   13   13   36
CONECT   13   14
CONECT   14   15   15   37
CONECT   16   17   17   22
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   21
CONECT   21   22   22   40
CONECT   22   41
END

HMDB0248894
     RDKit          3D
(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but...
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.9837   -0.3086   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.2441   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.0004   -0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.1605   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.4286    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -0.6275    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    1.7327    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    0.1913    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.5563    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.8679   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.3074   -0.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.2419   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    4.4604   -0.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    4.3004   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    2.9982    0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.3153    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.0126   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -3.3673   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -4.0092    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -5.7353    0.1934 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -3.3425    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -1.9861    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -1.3411   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.1612   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    0.2442   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.0916   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -0.3553    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.6405    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -0.4665    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.5807    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    1.6125    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.9101    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.4757    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.5174   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    0.6024   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    3.0026   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    5.1330    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.5190   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -3.9395   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -3.8855    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -1.4815    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 11  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉ClN₄O₂

Average Molecular Weight

322.79

Monoisotopic Molecular Weight

322.1196536

IUPAC Name

2-(4-chlorophenyl)-4-(methoxyimino)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

Traditional Name

2-(4-chlorophenyl)-4-(methoxyimino)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H19ClN4O2/c1-14(2,8-19-22-3)15(21,9-20-11-17-10-18-20)12-4-6-13(16)7-5-12/h4-8,10-11,21H,9H2,1-3H3

InChI Key

IULXCMVDEVQTBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Tertiary alcohol
Oxime ether
Organoheterocyclic compound
Azacycle
Alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic 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	2.33	ALOGPS
logP	2.38	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	2.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.64 m³·mol⁻¹	ChemAxon
Polarizability	32.95 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
DeepCCS	[M+H]+	169.369	30932474
DeepCCS	[M-H]-	167.011	30932474
DeepCCS	[M-2H]-	200.001	30932474
DeepCCS	[M+Na]+	175.462	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol	CON=CC(C)(C)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1	3339.6	Standard polar	33892256
(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol	CON=CC(C)(C)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1	2241.6	Standard non polar	33892256
(4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol	CON=CC(C)(C)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1	2289.2	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 - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-008l-8980000000-3ae0a1597ae787ce469e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 10V, Positive-QTOF	splash10-00di-9005000000-086c3a8f5254d7b3241d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 20V, Positive-QTOF	splash10-00di-9010000000-fad5c8186ec7af08463a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 40V, Positive-QTOF	splash10-00di-9000000000-a7244c1c26acb6d142c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 10V, Negative-QTOF	splash10-014i-9000000000-56e7bf1b846f2a8acc6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 20V, Negative-QTOF	splash10-014i-9000000000-bad1441ce318da2e56e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 40V, Negative-QTOF	splash10-014i-9000000000-467603e69490108116d4	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

28716832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164217

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 (4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (HMDB0248894)

MOL for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

3D MOL for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

3D SDF for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

3D-SDF for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

PDB for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

3D PDB for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

SMILES for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

INCHI for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

Structure for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

3D Structure for HMDB0248894 ((4E)-2-(4-Chlorophenyl)-4-methoxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra