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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:34:43 UTC

Update Date

2021-09-26 23:16:00 UTC

HMDB ID

HMDB0258823

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tepoxalin

Description

Tepoxalin, also known as orf 20485 or tepoxaliume, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on Tepoxalin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tepoxalin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tepoxalin 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


  Mrv1572001261617352D          

 27 29  0  0  0  0            999 V2000
   -1.1822    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3656    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368    2.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5217    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900   -1.9105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    2.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602    1.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    3.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    2.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  2  0  0  0  0
 26 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0258823
     RDKit          3D
Tepoxalin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1718    4.7875   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    4.1866   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    3.1022   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    2.4807    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.4068    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    0.9278   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.1558    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.0160    0.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.1611    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.4806    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -0.2737    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.7497    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -1.9893    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    0.1565    1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    1.5889    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.2338    1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -2.0931    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.4399   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.1599   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.5649   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -4.3307   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -3.7188   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -4.7107   -0.8831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.3329   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -1.5793   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.5413   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    2.6153   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    5.5794   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    4.0878   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    5.2968   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    2.8596    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    0.9719    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -2.1277    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.0500   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.3921   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.3462    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    2.1715    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.7253    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.8723    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371   -1.1394    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -3.1730    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -4.0941   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -5.4149   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -1.8883   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -0.5245   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.1576   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    3.1160   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 18  7  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END


  Mrv1572001261617352D          

 27 29  0  0  0  0            999 V2000
   -1.1822    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038    0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3656    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368    2.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5217    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900   -1.9105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    2.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602    1.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    3.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    2.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  2  0  0  0  0
 26 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258823

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3

> <INCHI_KEY>
XYKWNRUXCOIMFZ-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3O3

> <MOLECULAR_WEIGHT>
385.85

> <EXACT_MASS>
385.1193192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7121537477322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.4424488593333344

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.525924611932556

> <JCHEM_PKA_STRONGEST_BASIC>
1.7900817337116175

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
104.66969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tepoxalin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258823
     RDKit          3D
Tepoxalin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1718    4.7875   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    4.1866   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    3.1022   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    2.4807    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.4068    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    0.9278   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.1558    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.0160    0.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.1611    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.4806    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -0.2737    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.7497    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -1.9893    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    0.1565    1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    1.5889    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.2338    1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -2.0931    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.4399   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.1599   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.5649   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -4.3307   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -3.7188   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -4.7107   -0.8831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.3329   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -1.5793   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.5413   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    2.6153   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    5.5794   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    4.0878   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    5.2968   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    2.8596    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    0.9719    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -2.1277    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.0500   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.3921   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.3462    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    2.1715    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.7253    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.8723    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371   -1.1394    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -3.1730    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -4.0941   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -5.4149   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -1.8883   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -0.5245   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.1576   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    3.1160   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 18  7  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0      -2.207   4.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.344   2.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.700   0.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.264  -0.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.327  -0.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.890  -1.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.541   4.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.470   4.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.749   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.002   5.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.281   2.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.208   3.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.036   2.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.169   0.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.422  -2.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.875   3.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.844   3.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.907   3.878   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.542   2.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.874   4.683   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0     -13.048  -3.566   0.000  0.00  0.00          Cl+0
HETATM   22  N   UNK     0     -10.282   4.539   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -3.540   3.913   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0     -11.312   3.395   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -4.874   6.223   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.540   2.373   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -17.439   4.039   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   27                                                            
CONECT    3    5   14                                                       
CONECT    4    6   14                                                       
CONECT    5    3   15                                                       
CONECT    6    4   15                                                       
CONECT    7   12   16                                                       
CONECT    8   10   17                                                       
CONECT    9   11   17                                                       
CONECT   10    8   18                                                       
CONECT   11    9   18                                                       
CONECT   12    7   20                                                       
CONECT   13   16   19                                                       
CONECT   14    3    4   19                                                  
CONECT   15    5    6   21                                                  
CONECT   16    7   13   22                                                  
CONECT   17    8    9   24                                                  
CONECT   18   10   11   27                                                  
CONECT   19   13   14   24                                                  
CONECT   20   12   23   25                                                  
CONECT   21   15                                                            
CONECT   22   16   24                                                       
CONECT   23    1   20   26                                                  
CONECT   24   17   19   22                                                  
CONECT   25   20                                                            
CONECT   26   23                                                            
CONECT   27    2   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0258823
HETATM    1  C1  UNL     1      -4.172   4.788  -1.456  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.903   4.187  -0.224  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.033   3.102  -0.182  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.743   2.481   1.020  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.886   1.407   1.092  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.293   0.928  -0.072  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.403  -0.156   0.049  1.00  0.00           N  
HETATM    8  N2  UNL     1       0.916   0.016   0.264  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.539  -1.161   0.340  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.965  -1.481   0.562  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.824  -0.274   0.724  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.217  -0.750   0.937  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.515  -1.989   0.960  1.00  0.00           O  
HETATM   14  N3  UNL     1       6.288   0.156   1.127  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.983   1.589   1.106  1.00  0.00           C  
HETATM   16  O3  UNL     1       7.546  -0.234   1.320  1.00  0.00           O  
HETATM   17  C11 UNL     1       0.543  -2.093   0.162  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.682  -1.440  -0.021  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.939  -2.160  -0.236  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.903  -3.565  -0.258  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.029  -4.331  -0.453  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.249  -3.719  -0.637  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -5.668  -4.711  -0.883  1.00  0.00          CL  
HETATM   24  C17 UNL     1      -4.286  -2.333  -0.615  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.146  -1.579  -0.418  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.575   1.541  -1.284  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.438   2.615  -1.319  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.949   5.579  -1.311  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.586   4.088  -2.218  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.278   5.297  -1.880  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.208   2.860   1.916  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.706   0.972   2.061  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.120  -2.128   1.457  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.315  -2.050  -0.314  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.810   0.392  -0.166  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.503   0.346   1.601  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.798   2.172   1.589  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.013   1.725   1.591  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.907   1.872   0.036  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.737  -1.139   0.937  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.741  -3.173   0.173  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.977  -4.094  -0.120  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.919  -5.415  -0.457  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.263  -1.888  -0.763  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.260  -0.525  -0.416  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.109   1.158  -2.165  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.675   3.116  -2.272  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8   18
CONECT    8    9    9
CONECT    9   10   17
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   13   14
CONECT   14   15   16
CONECT   15   37   38   39
CONECT   16   40
CONECT   17   18   18   41
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23   24
CONECT   24   25   25   44
CONECT   25   45
CONECT   26   27   27   46
CONECT   27   47
END

HMDB0258823
     RDKit          3D
Tepoxalin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1718    4.7875   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    4.1866   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    3.1022   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    2.4807    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.4068    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    0.9278   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.1558    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.0160    0.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.1611    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.4806    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -0.2737    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.7497    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -1.9893    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    0.1565    1.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    1.5889    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.2338    1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -2.0931    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.4399   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.1599   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -3.5649   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -4.3307   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -3.7188   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -4.7107   -0.8831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.3329   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -1.5793   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.5413   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    2.6153   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    5.5794   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    4.0878   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    5.2968   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    2.8596    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    0.9719    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -2.1277    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.0500   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.3921   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.3462    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    2.1715    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.7253    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.8723    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371   -1.1394    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -3.1730    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -4.0941   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -5.4149   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -1.8883   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -0.5245   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.1576   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    3.1160   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 18  7  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(p-Chlorophenyl)-1-(p-methoxyphenyl)-N-methylpyrazole-3-propionohydroxamic acid	ChEBI
ORF 20485	ChEBI
ORF-20485	ChEBI
RWJ 20485	ChEBI
Tepoxalina	ChEBI
Tepoxaline	ChEBI
Tepoxaliume	ChEBI
Zubrin	ChEBI
5-(p-Chlorophenyl)-1-(p-methoxyphenyl)-N-methylpyrazole-3-propionohydroxamate	Generator
Tepoxalin	MeSH
5-(4-Chlorophenyl)-N-hydroxy-1-(4-methoxyphenyl)-N-methyl-1H-pyrazole-3-propanamide	MeSH

Chemical Formula

C₂₀H₂₀ClN₃O₃

Average Molecular Weight

385.85

Monoisotopic Molecular Weight

385.1193192

IUPAC Name

3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide

Traditional Name

tepoxalin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3

InChI Key

XYKWNRUXCOIMFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Methoxyaniline
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Hydroxamic acid
Carboxylic acid derivative
Azacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:76277 )
aromatic ether (CHEBI:76277 )
monochlorobenzenes (CHEBI:76277 )
hydroxamic acid (CHEBI:76277 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258823)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.01	ALOGPS
logP	3.44	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.67 m³·mol⁻¹	ChemAxon
Polarizability	40.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.327	30932474
DeepCCS	[M-H]-	187.969	30932474
DeepCCS	[M-2H]-	222.061	30932474
DeepCCS	[M+Na]+	197.289	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.25 minutes	32390414
Predicted by Siyang on May 30, 2022	16.7301 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2663.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	412.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	222.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	658.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	643.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1584.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	569.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1667.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tepoxalin	COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1	4639.0	Standard polar	33892256
Tepoxalin	COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1	3310.0	Standard non polar	33892256
Tepoxalin	COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1	3317.0	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 - Tepoxalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vt-5139000000-9c9f72954b8f8e2153de	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tepoxalin 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 - Tepoxalin 10V, Positive-QTOF	splash10-000i-0009000000-4c395b2a1f56cb909e14	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepoxalin 20V, Positive-QTOF	splash10-01p9-0009000000-1750044055b80b2569aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepoxalin 40V, Positive-QTOF	splash10-004j-0193000000-c0787f0d0ce29dcfc015	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepoxalin 10V, Negative-QTOF	splash10-001i-0019000000-f779c1ce6786a224c0f6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepoxalin 20V, Negative-QTOF	splash10-001i-1139000000-50cf24f4d9b79c511d7a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tepoxalin 40V, Negative-QTOF	splash10-0q2i-2019000000-b3851dcdb986ea8fd5ab	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11466

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

53906

KEGG Compound ID

C18362

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tepoxalin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76277

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 Tepoxalin (HMDB0258823)

MOL for HMDB0258823 (Tepoxalin)

3D MOL for HMDB0258823 (Tepoxalin)

3D SDF for HMDB0258823 (Tepoxalin)

3D-SDF for HMDB0258823 (Tepoxalin)

PDB for HMDB0258823 (Tepoxalin)

3D PDB for HMDB0258823 (Tepoxalin)

SMILES for HMDB0258823 (Tepoxalin)

INCHI for HMDB0258823 (Tepoxalin)

Structure for HMDB0258823 (Tepoxalin)

3D Structure for HMDB0258823 (Tepoxalin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra