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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:35:45 UTC

Update Date

2021-09-26 23:12:59 UTC

HMDB ID

HMDB0256958

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyrazosulfuron-ethyl

Description

ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. Based on a literature review very few articles have been published on ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrazosulfuron-ethyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrazosulfuron-ethyl 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


  Mrv1652306031609442D          

 28 29  0  0  0  0            999 V2000
    6.3235    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    0.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.7709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END

HMDB0256958
     RDKit          3D
Pyrazosulfuron-ethyl
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.4942    1.2828    3.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    1.4015    3.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.9836    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    1.5091    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    2.4840    1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.0605    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.6583   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9909   -2.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.0113   -1.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.9480   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0163   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.1166    0.8195 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4937   -2.4108    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.4044    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.5770    1.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -0.3430    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    0.9702    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.2929    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.0148   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -1.0994   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.8604   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -0.9549   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476   -1.3031    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.5129   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.4260   -2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -0.0717   -4.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.0270   -4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6748   -1.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    2.0612    3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    0.2581    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.2847    4.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.7414    4.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.4645    3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    2.5149   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.3069   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -1.8458   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -0.4614   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.4055    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.6473    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -0.8786    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5016   -0.8533    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090   -2.4074    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -0.3113   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    0.5198   -5.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.9986   -4.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.6147   -3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 11  6  2  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END


  Mrv1652306031609442D          

 28 29  0  0  0  0            999 V2000
    6.3235    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    0.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    0.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.7709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256958

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(N(C)N=C1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

> <INCHI_KEY>
BGNQYGRXEXDAIQ-UHFFFAOYSA-N

> <FORMULA>
C14H18N6O7S

> <MOLECULAR_WEIGHT>
414.39

> <EXACT_MASS>
414.095768118

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7156621875713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.3947003498020472

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.846743010879749

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2104886954995142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3234808933206931

> <JCHEM_POLAR_SURFACE_AREA>
167.11999999999998

> <JCHEM_REFRACTIVITY>
108.76299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-{[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256958
     RDKit          3D
Pyrazosulfuron-ethyl
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.4942    1.2828    3.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    1.4015    3.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.9836    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    1.5091    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    2.4840    1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.0605    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.6583   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9909   -2.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.0113   -1.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.9480   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0163   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.1166    0.8195 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4937   -2.4108    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.4044    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.5770    1.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -0.3430    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    0.9702    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.2929    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.0148   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -1.0994   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.8604   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -0.9549   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476   -1.3031    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.5129   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.4260   -2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -0.0717   -4.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.0270   -4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6748   -1.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    2.0612    3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    0.2581    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.2847    4.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.7414    4.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.4645    3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    2.5149   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.3069   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -1.8458   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -0.4614   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.4055    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.6473    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -0.8786    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5016   -0.8533    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090   -2.4074    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -0.3113   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    0.5198   -5.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.9986   -4.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.6147   -3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 11  6  2  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      11.804   8.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.461   0.119   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.953  -4.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.401   1.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.470   7.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.704  -1.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.382   2.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.168  -2.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.384  -0.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.891   2.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.137   5.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.993   0.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.817   2.751   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.907   1.365   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.313  -1.292   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       1.528   0.690   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.137   1.245   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       4.961   3.782   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       8.367   1.365   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       7.803   6.045   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.352   3.227   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.902   4.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.950   1.841   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.489  -3.829   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.081   0.136   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.470   6.045   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       6.426   3.306   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2   20                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    1   27                                                       
CONECT    6    9   10                                                       
CONECT    7    8   15                                                       
CONECT    8    7   11   12                                                  
CONECT    9    6   16   25                                                  
CONECT   10    6   17   26                                                  
CONECT   11    8   20   28                                                  
CONECT   12    8   21   27                                                  
CONECT   13   16   17   18                                                  
CONECT   14   18   19   22                                                  
CONECT   15    7   20                                                       
CONECT   16    9   13                                                       
CONECT   17   10   13                                                       
CONECT   18   13   14                                                       
CONECT   19   14   28                                                       
CONECT   20    2   11   15                                                  
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   28                                                            
CONECT   24   28                                                            
CONECT   25    3    9                                                       
CONECT   26    4   10                                                       
CONECT   27    5   12                                                       
CONECT   28   11   19   23   24                                             
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0256958
HETATM    1  C1  UNL     1       5.494   1.283   3.875  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.984   1.402   3.782  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.509   0.984   2.533  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.826   1.509   1.313  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.642   2.484   1.327  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.321   1.060   0.024  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.608   1.658  -1.197  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.964   0.991  -2.168  1.00  0.00           N  
HETATM    9  N2  UNL     1       2.272  -0.011  -1.653  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.452  -0.948  -2.398  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.481   0.016  -0.302  1.00  0.00           C  
HETATM   12  S1  UNL     1       1.789  -1.117   0.819  1.00  0.00           S  
HETATM   13  O3  UNL     1       1.494  -2.411   0.086  1.00  0.00           O  
HETATM   14  O4  UNL     1       2.764  -1.404   1.896  1.00  0.00           O  
HETATM   15  N3  UNL     1       0.289  -0.577   1.466  1.00  0.00           N  
HETATM   16  C8  UNL     1      -0.833  -0.343   0.616  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.084   0.970   0.249  1.00  0.00           O  
HETATM   18  N4  UNL     1      -1.588  -1.293   0.199  1.00  0.00           N  
HETATM   19  C9  UNL     1      -2.694  -1.015  -0.646  1.00  0.00           C  
HETATM   20  N5  UNL     1      -3.939  -1.099  -0.137  1.00  0.00           N  
HETATM   21  C10 UNL     1      -5.050  -0.860  -0.858  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.330  -0.955  -0.307  1.00  0.00           O  
HETATM   23  C11 UNL     1      -6.548  -1.303   1.025  1.00  0.00           C  
HETATM   24  C12 UNL     1      -4.878  -0.513  -2.182  1.00  0.00           C  
HETATM   25  C13 UNL     1      -3.609  -0.426  -2.702  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.477  -0.072  -4.046  1.00  0.00           O  
HETATM   27  C14 UNL     1      -2.184   0.027  -4.608  1.00  0.00           C  
HETATM   28  N6  UNL     1      -2.538  -0.675  -1.939  1.00  0.00           N  
HETATM   29  H1  UNL     1       6.020   2.061   3.298  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.766   0.258   3.496  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.817   1.285   4.935  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.541   0.741   4.557  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.742   2.464   3.993  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.243   2.515  -1.329  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.628  -1.307  -1.777  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.043  -1.846  -2.738  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.112  -0.461  -3.337  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.151  -0.406   2.484  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.163   1.647   1.012  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.727  -0.879   1.638  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.502  -0.853   1.406  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.609  -2.407   1.111  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.754  -0.311  -2.801  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.198   0.520  -5.597  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.743  -0.999  -4.740  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.504   0.615  -3.943  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11   11
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   11
CONECT   10   35   36   37
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   16   38
CONECT   16   17   18   18
CONECT   17   39
CONECT   18   19
CONECT   19   20   20   28
CONECT   20   21
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   40   41   42
CONECT   24   25   43
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   44   45   46
END

HMDB0256958
     RDKit          3D
Pyrazosulfuron-ethyl
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.4942    1.2828    3.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    1.4015    3.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.9836    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    1.5091    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    2.4840    1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.0605    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    1.6583   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.9909   -2.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.0113   -1.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.9480   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0163   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.1166    0.8195 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4937   -2.4108    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.4044    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.5770    1.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -0.3430    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    0.9702    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.2929    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.0148   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -1.0994   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.8604   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -0.9549   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476   -1.3031    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.5129   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.4260   -2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -0.0717   -4.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.0270   -4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6748   -1.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    2.0612    3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    0.2581    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.2847    4.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    0.7414    4.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    2.4645    3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    2.5149   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -1.3069   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -1.8458   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -0.4614   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.4055    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.6473    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -0.8786    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5016   -0.8533    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090   -2.4074    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -0.3113   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    0.5198   -5.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.9986   -4.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.6147   -3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 11  6  2  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 15 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid	Generator
Ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-1-methyl-1H-pyrazole-4-carboxylate	Generator
Ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulphonyl)-1-methyl-1H-pyrazole-4-carboxylic acid	Generator
Ethyl 5-(4,6-dimethoxypyrimidin-2-ylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate	MeSH
Pyrazosulphuron-ethyl	Generator

Chemical Formula

C₁₄H₁₈N₆O₇S

Average Molecular Weight

414.39

Monoisotopic Molecular Weight

414.095768118

IUPAC Name

ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

Traditional Name

ethyl 5-{[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(N(C)N=C1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

InChI Identifier

InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

InChI Key

BGNQYGRXEXDAIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Pyrazole carboxylic acids and derivatives

Alternative Parents

Substituents

Pyrazole-4-carboxylic acid or derivatives
Alkyl aryl ether
Sulfonylurea
Pyrimidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Vinylogous amide
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carboximidic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:81752 )
Sulfonylurea herbicides (C18444 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.99	ALOGPS
logP	1.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	167.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.76 m³·mol⁻¹	ChemAxon
Polarizability	38.72 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]+	192.996	30932474
DeepCCS	[M-H]-	190.639	30932474
DeepCCS	[M-2H]-	224.075	30932474
DeepCCS	[M+Na]+	199.304	30932474
AllCCS	[M+H]+	191.7	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	189.0	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.	3.55 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4828 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2414.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	459.1 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	601.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1022.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	422.7 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	1594.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	293.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	218.2 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	67.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrazosulfuron-ethyl	CCOC(=O)C1=C(N(C)N=C1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1	3905.6	Standard polar	33892256
Pyrazosulfuron-ethyl	CCOC(=O)C1=C(N(C)N=C1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1	3227.4	Standard non polar	33892256
Pyrazosulfuron-ethyl	CCOC(=O)C1=C(N(C)N=C1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1	3182.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrazosulfuron-ethyl,2TMS,isomer #1	CCOC(=O)C1=C(S(=O)(=O)N(C(=NC2=NC(OC)=CC(OC)=N2)O[Si](C)(C)C)[Si](C)(C)C)N(C)N=C1	3190.2	Semi standard non polar	33892256
Pyrazosulfuron-ethyl,2TMS,isomer #1	CCOC(=O)C1=C(S(=O)(=O)N(C(=NC2=NC(OC)=CC(OC)=N2)O[Si](C)(C)C)[Si](C)(C)C)N(C)N=C1	3274.0	Standard non polar	33892256
Pyrazosulfuron-ethyl,2TMS,isomer #1	CCOC(=O)C1=C(S(=O)(=O)N(C(=NC2=NC(OC)=CC(OC)=N2)O[Si](C)(C)C)[Si](C)(C)C)N(C)N=C1	5207.2	Standard polar	33892256
Pyrazosulfuron-ethyl,2TBDMS,isomer #1	CCOC(=O)C1=C(S(=O)(=O)N(C(=NC2=NC(OC)=CC(OC)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)N=C1	3566.5	Semi standard non polar	33892256
Pyrazosulfuron-ethyl,2TBDMS,isomer #1	CCOC(=O)C1=C(S(=O)(=O)N(C(=NC2=NC(OC)=CC(OC)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)N=C1	3726.3	Standard non polar	33892256
Pyrazosulfuron-ethyl,2TBDMS,isomer #1	CCOC(=O)C1=C(S(=O)(=O)N(C(=NC2=NC(OC)=CC(OC)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)N=C1	5107.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazosulfuron-ethyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi0-3912000000-bfe6ef953448c753dd66	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazosulfuron-ethyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazosulfuron-ethyl GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazosulfuron-ethyl GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazosulfuron-ethyl GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazosulfuron-ethyl GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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 - Pyrazosulfuron-ethyl 10V, Positive-QTOF	splash10-03di-0911100000-c8058dabc2ee285bca5f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazosulfuron-ethyl 20V, Positive-QTOF	splash10-0w29-1900000000-61cef569eb3f9635fc82	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazosulfuron-ethyl 40V, Positive-QTOF	splash10-0006-9000000000-7406550dc65e647f51c5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazosulfuron-ethyl 10V, Negative-QTOF	splash10-0ik9-1953600000-075f563b83259a4947f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazosulfuron-ethyl 20V, Negative-QTOF	splash10-0bvi-5593000000-7ed6f98692025af28145	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrazosulfuron-ethyl 40V, Negative-QTOF	splash10-116r-9660000000-e19bbcfef04b44f15e44	2019-02-23	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

82848

KEGG Compound ID

C18444

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Pyrazosulfuron-ethyl (HMDB0256958)

MOL for HMDB0256958 (Pyrazosulfuron-ethyl)

3D MOL for HMDB0256958 (Pyrazosulfuron-ethyl)

3D SDF for HMDB0256958 (Pyrazosulfuron-ethyl)

3D-SDF for HMDB0256958 (Pyrazosulfuron-ethyl)

PDB for HMDB0256958 (Pyrazosulfuron-ethyl)

3D PDB for HMDB0256958 (Pyrazosulfuron-ethyl)

SMILES for HMDB0256958 (Pyrazosulfuron-ethyl)

INCHI for HMDB0256958 (Pyrazosulfuron-ethyl)

Structure for HMDB0256958 (Pyrazosulfuron-ethyl)

3D Structure for HMDB0256958 (Pyrazosulfuron-ethyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra