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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:40:18 UTC

Update Date

2021-09-26 23:04:19 UTC

HMDB ID

HMDB0251998

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethametsulfuron-methyl

Description

Ethametsulfuron methyl belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position. Ethametsulfuron methyl is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethametsulfuron methyl is a potentially toxic compound. It is relatively persistent in both soil and aqueous systems. It is moderately soluble in water, non-volatile and, based on its chemical properties, presents a high risk of leaching to groundwater. It has a low mammalian toxicity but may bio-accumulate. Ethametsulfuron-methyl is a selective herbicide for the control of wild mustard, stinkweed and other broad-leaved weeds especially in canola. It has a low toxicity to birds and most aquatic species, the exception being aquatic plants including algae. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethametsulfuron-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethametsulfuron-methyl 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

  Mrv0541 08291403412D          

 28 29  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 16  2  1  4  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  2  0  0  0  0
 23 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 10  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  2  0  0  0  0
M  END

HMDB0251998
     RDKit          3D
Ethametsulfuron-methyl
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.2884    1.6769   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    1.3704    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    1.3427    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    0.4076    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.4468   -0.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -1.3445   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -2.1751   -2.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -2.1768   -2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.3764   -0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -0.5376    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.5830    0.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -1.1087    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -1.6503    2.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.1606    2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.3193    2.5523 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0330    1.2195    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.1018    3.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    1.1114    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.3746    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.0029   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    2.4406   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.2219   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.5514   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -0.7172    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.3521    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -1.2865   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -2.5320   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.3541    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    0.8492   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    2.6571   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    1.7376   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    0.4018    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    2.1542    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.7920   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.1457   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -1.4664   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -1.2427    3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -2.1064    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    2.7898    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    3.9579   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    2.9685   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.7434   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -2.6396   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -3.3856   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -2.5164   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    0.9880    1.5755 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28  4  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
M  END

  Mrv0541 08291403412D          

 28 29  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 16  2  1  4  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  2  0  0  0  0
 23 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 10  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251998

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

> <INCHI_KEY>
ZINJLDJMHCUBIP-UHFFFAOYSA-N

> <FORMULA>
C15H18N6O6S

> <MOLECULAR_WEIGHT>
410.405

> <EXACT_MASS>
410.100853028

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74065954811283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[({[6-ethoxy-4-(methylimino)-1,4-dihydro-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}amino)sulfonyl]benzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.4092646050769249

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5669243952519736

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7110640796656895

> <JCHEM_PKA_STRONGEST_BASIC>
0.026039343803753945

> <JCHEM_POLAR_SURFACE_AREA>
163.39999999999998

> <JCHEM_REFRACTIVITY>
97.86569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-({[4-ethoxy-6-(methylimino)-3H-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}aminosulfonyl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251998
     RDKit          3D
Ethametsulfuron-methyl
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.2884    1.6769   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    1.3704    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    1.3427    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    0.4076    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.4468   -0.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -1.3445   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -2.1751   -2.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -2.1768   -2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.3764   -0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -0.5376    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.5830    0.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -1.1087    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -1.6503    2.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.1606    2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.3193    2.5523 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0330    1.2195    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.1018    3.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    1.1114    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.3746    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.0029   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    2.4406   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.2219   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.5514   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -0.7172    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.3521    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -1.2865   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -2.5320   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.3541    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    0.8492   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    2.6571   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    1.7376   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    0.4018    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    2.1542    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.7920   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.1457   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -1.4664   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -1.2427    3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -2.1064    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    2.7898    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    3.9579   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    2.9685   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.7434   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -2.6396   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -3.3856   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -2.5164   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    0.9880    1.5755 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28  4  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      14.670   8.470   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      13.337   6.160   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      16.004   6.160   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      14.670   3.850   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.796   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.876   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       9.336   2.310   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   26                                                            
CONECT    4    1   27                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10   11                                                  
CONECT   10    8    9   28                                                  
CONECT   11    9   22   26                                                  
CONECT   12   16   17   19                                                  
CONECT   13   17   18   20                                                  
CONECT   14   18   21   23                                                  
CONECT   15   19   20   27                                                  
CONECT   16    2   12                                                       
CONECT   17   12   13                                                       
CONECT   18   13   14                                                       
CONECT   19   12   15                                                       
CONECT   20   13   15                                                       
CONECT   21   14   28                                                       
CONECT   22   11                                                            
CONECT   23   14                                                            
CONECT   24   28                                                            
CONECT   25   28                                                            
CONECT   26    3   11                                                       
CONECT   27    4   15                                                       
CONECT   28   10   21   24   25                                             
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0251998
HETATM    1  C1  UNL     1      -5.288   1.677  -0.993  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.368   1.370   0.486  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.029   1.343   0.965  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.164   0.408   0.396  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.572  -0.447  -0.577  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.730  -1.345  -1.119  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.082  -2.175  -2.048  1.00  0.00           N  
HETATM    8  C5  UNL     1      -4.438  -2.177  -2.562  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.462  -1.376  -0.670  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.024  -0.538   0.299  1.00  0.00           C  
HETATM   11  N4  UNL     1       0.318  -0.583   0.762  1.00  0.00           N  
HETATM   12  C7  UNL     1       0.645  -1.109   1.887  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.350  -1.650   2.676  1.00  0.00           O  
HETATM   14  N5  UNL     1       1.986  -1.161   2.362  1.00  0.00           N  
HETATM   15  S1  UNL     1       2.850   0.319   2.552  1.00  0.00           S  
HETATM   16  O3  UNL     1       2.033   1.220   3.503  1.00  0.00           O  
HETATM   17  O4  UNL     1       4.194   0.102   3.166  1.00  0.00           O  
HETATM   18  C8  UNL     1       2.980   1.111   1.009  1.00  0.00           C  
HETATM   19  C9  UNL     1       2.365   2.375   0.827  1.00  0.00           C  
HETATM   20  C10 UNL     1       2.438   3.003  -0.388  1.00  0.00           C  
HETATM   21  C11 UNL     1       3.099   2.441  -1.453  1.00  0.00           C  
HETATM   22  C12 UNL     1       3.696   1.222  -1.286  1.00  0.00           C  
HETATM   23  C13 UNL     1       3.635   0.551  -0.040  1.00  0.00           C  
HETATM   24  C14 UNL     1       4.310  -0.717   0.062  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.407  -1.352   1.113  1.00  0.00           O  
HETATM   26  O6  UNL     1       4.896  -1.287  -1.068  1.00  0.00           O  
HETATM   27  C15 UNL     1       5.572  -2.532  -1.021  1.00  0.00           C  
HETATM   28  N6  UNL     1      -1.890   0.354   0.826  1.00  0.00           N  
HETATM   29  H1  UNL     1      -5.803   0.849  -1.528  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.784   2.657  -1.191  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.257   1.738  -1.364  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.873   0.402   0.680  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.957   2.154   0.999  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.095  -1.792  -1.733  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.767  -3.146  -2.938  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.451  -1.466  -3.429  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.452  -1.243   3.615  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.380  -2.106   2.593  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.855   2.790   1.678  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.969   3.958  -0.513  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.142   2.969  -2.419  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.228   0.743  -2.104  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.321  -2.640  -1.807  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.881  -3.386  -1.023  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.147  -2.516  -0.049  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.514   0.988   1.576  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4
CONECT    4    5    5   28
CONECT    5    6
CONECT    6    7    7    9
CONECT    7    8
CONECT    8   34   35   36
CONECT    9   10   10
CONECT   10   11   28
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   37
CONECT   14   15   38
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   19   19   23
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   43   44   45
CONECT   28   46
END

HMDB0251998
     RDKit          3D
Ethametsulfuron-methyl
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.2884    1.6769   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    1.3704    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    1.3427    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    0.4076    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.4468   -0.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -1.3445   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -2.1751   -2.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -2.1768   -2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -1.3764   -0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -0.5376    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.5830    0.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -1.1087    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -1.6503    2.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.1606    2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.3193    2.5523 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0330    1.2195    3.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.1018    3.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    1.1114    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    2.3746    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.0029   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    2.4406   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.2219   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.5514   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -0.7172    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -1.3521    1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -1.2865   -1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -2.5320   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.3541    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027    0.8492   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840    2.6571   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    1.7376   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8725    0.4018    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    2.1542    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.7920   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -3.1457   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -1.4664   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -1.2427    3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -2.1064    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    2.7898    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    3.9579   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    2.9685   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.7434   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212   -2.6396   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -3.3856   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -2.5164   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    0.9880    1.5755 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28  4  1  0
 23 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethametsulphuron methyl	Generator
Methyl 2-(((((4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)benzoate	MeSH

Chemical Formula

C₁₅H₁₈N₆O₆S

Average Molecular Weight

410.405

Monoisotopic Molecular Weight

410.100853028

IUPAC Name

methyl 2-[({[6-ethoxy-4-(methylimino)-1,4-dihydro-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}amino)sulfonyl]benzoate

Traditional Name

methyl 2-({[4-ethoxy-6-(methylimino)-3H-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}aminosulfonyl)benzoate

CAS Registry Number

Not Available

SMILES

CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC

InChI Identifier

InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

InChI Key

ZINJLDJMHCUBIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

S-triazinyl-2-sulfonylureas

Alternative Parents

Substituents

S-triazinyl-2-sulfonylurea
Benzenesulfonamide
Benzoate ester
Benzenesulfonyl group
Benzoic acid or derivatives
Alkoxy-s-triazine
Benzoyl
Alkyl aryl ether
Amino-1,3,5-triazine
Aminotriazine
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
Monocyclic benzene moiety
1,3,5-triazine
Triazine
Benzenoid
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Methyl ester
Aminosulfonyl compound
Heteroaromatic compound
Carbonic acid derivative
Carboxylic acid ester
Amino acid or derivatives
Secondary amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organosulfur compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
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)

Cellular substructure

Cytoplasm (HMDB: HMDB0251998)
Extracellular (HMDB: HMDB0251998)

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	1.06	ALOGPS
logP	1.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	0.026	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	163.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.87 m³·mol⁻¹	ChemAxon
Polarizability	38.74 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]+	194.954	30932474
DeepCCS	[M-H]-	192.596	30932474
DeepCCS	[M-2H]-	226.499	30932474
DeepCCS	[M+Na]+	201.728	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.1	32859911
AllCCS	[M+NH4]+	195.1	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethametsulfuron-methyl	CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC	4192.7	Standard polar	33892256
Ethametsulfuron-methyl	CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC	3215.9	Standard non polar	33892256
Ethametsulfuron-methyl	CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC	3251.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethametsulfuron-methyl,2TMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)[NH]1	3161.2	Semi standard non polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)[NH]1	3222.7	Standard non polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)[NH]1	5378.9	Standard polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #2	CCOC1=NC(=NC)N=C(N=C(NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O[Si](C)(C)C)N1[Si](C)(C)C	3208.6	Semi standard non polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #2	CCOC1=NC(=NC)N=C(N=C(NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O[Si](C)(C)C)N1[Si](C)(C)C	3009.7	Standard non polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #2	CCOC1=NC(=NC)N=C(N=C(NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O[Si](C)(C)C)N1[Si](C)(C)C	5406.6	Standard polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #3	CCOC1=NC(=NC)N=C(N=C(O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C	3268.8	Semi standard non polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #3	CCOC1=NC(=NC)N=C(N=C(O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C	3306.2	Standard non polar	33892256
Ethametsulfuron-methyl,2TMS,isomer #3	CCOC1=NC(=NC)N=C(N=C(O)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C	5362.5	Standard polar	33892256
Ethametsulfuron-methyl,3TMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C	3218.2	Semi standard non polar	33892256
Ethametsulfuron-methyl,3TMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C	3347.6	Standard non polar	33892256
Ethametsulfuron-methyl,3TMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C	5017.1	Standard polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)[NH]1	3497.7	Semi standard non polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)[NH]1	3664.5	Standard non polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)[NH]1	5298.5	Standard polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #2	CCOC1=NC(=NC)N=C(N=C(NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3517.1	Semi standard non polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #2	CCOC1=NC(=NC)N=C(N=C(NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3451.7	Standard non polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #2	CCOC1=NC(=NC)N=C(N=C(NS(=O)(=O)C2=CC=CC=C2C(=O)OC)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5252.1	Standard polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #3	CCOC1=NC(=NC)N=C(N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C(C)(C)C	3620.4	Semi standard non polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #3	CCOC1=NC(=NC)N=C(N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C(C)(C)C	3726.6	Standard non polar	33892256
Ethametsulfuron-methyl,2TBDMS,isomer #3	CCOC1=NC(=NC)N=C(N=C(O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C(C)(C)C	5250.6	Standard polar	33892256
Ethametsulfuron-methyl,3TBDMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C(C)(C)C	3723.2	Semi standard non polar	33892256
Ethametsulfuron-methyl,3TBDMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C(C)(C)C	4009.2	Standard non polar	33892256
Ethametsulfuron-methyl,3TBDMS,isomer #1	CCOC1=NC(=NC)N=C(N=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2C(=O)OC)N1[Si](C)(C)C(C)(C)C	4943.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v0r-1509000000-6315f5362281fa004cbe	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethametsulfuron-methyl GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Ethametsulfuron-methyl 10V, Positive-QTOF	splash10-014i-0932300000-3ba92e923df744559c2a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 20V, Positive-QTOF	splash10-014i-2920000000-91a68732d056e77e7c21	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 40V, Positive-QTOF	splash10-014r-3900000000-8e72fc8a3b78251b538b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 10V, Negative-QTOF	splash10-07vu-2669400000-94918620552c8e5123f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 20V, Negative-QTOF	splash10-03di-2390000000-6d84098b5c046f0a6031	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 40V, Negative-QTOF	splash10-03ka-9520000000-65f77d6cc1a667cf29fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 10V, Positive-QTOF	splash10-01r2-0904300000-cdec82b37f2c12e022b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 20V, Positive-QTOF	splash10-0gba-0914000000-8e3700fb4459eec6ec79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 40V, Positive-QTOF	splash10-014i-2912000000-2bf3d0e899849757b543	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 10V, Negative-QTOF	splash10-0bt9-0960800000-5037e06dabba736c2a94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 20V, Negative-QTOF	splash10-000i-1900000000-2a8c65d4a11adc6f27be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethametsulfuron-methyl 40V, Negative-QTOF	splash10-006x-9634000000-97258290d694ced48927	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91756

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 Ethametsulfuron-methyl (HMDB0251998)

MOL for HMDB0251998 (Ethametsulfuron-methyl)

3D MOL for HMDB0251998 (Ethametsulfuron-methyl)

3D SDF for HMDB0251998 (Ethametsulfuron-methyl)

3D-SDF for HMDB0251998 (Ethametsulfuron-methyl)

PDB for HMDB0251998 (Ethametsulfuron-methyl)

3D PDB for HMDB0251998 (Ethametsulfuron-methyl)

SMILES for HMDB0251998 (Ethametsulfuron-methyl)

INCHI for HMDB0251998 (Ethametsulfuron-methyl)

Structure for HMDB0251998 (Ethametsulfuron-methyl)

3D Structure for HMDB0251998 (Ethametsulfuron-methyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra