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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:59 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033145

Secondary Accession Numbers

HMDB33145

Metabolite Identification

Common Name

Azimsulfuron

Description

Azimsulfuron, also known as a 8947 or DPX 47, belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position. Based on a literature review a significant number of articles have been published on Azimsulfuron.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214252D          

 29 31  0  0  0  0            999 V2000
   -2.2115    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    2.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.9294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0033145
     RDKit          3D
Azimsulfuron
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6092    0.9128   -3.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877    0.5839   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.4431   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1240   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -0.0148    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.3292    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4533    3.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.1683    0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.4741   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.6670   -1.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.5680   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.7585   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.2888    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.1926    1.8542 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9620    1.5755    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.1341    3.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -1.0133    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.8401    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    0.3724   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.6365   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618    2.4120   -0.7570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    1.6388   -1.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479    2.0384   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.3894   -1.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.1091    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -2.9856    0.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.3387    1.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.9279    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.6017   -1.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.9878   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.6801   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.3523   -4.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.0137    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.5357    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -0.8724    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.1425    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.8936   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    0.1263    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    1.3638   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.9998   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985    3.0966   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -2.3765   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.9017    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -3.9930    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.4362    3.3728 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  9 29  2  0
 29  3  1  0
 27 17  1  0
 24 19  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 13 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 28 43  1  0
 28 44  1  0
 28 45  1  0
M  END


  Mrv0541 02241214252D          

 29 31  0  0  0  0            999 V2000
   -2.2115    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    2.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.9294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033145

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)

> <INCHI_KEY>
MAHPNPYYQAIOJN-UHFFFAOYSA-N

> <FORMULA>
C13H16N10O5S

> <MOLECULAR_WEIGHT>
424.395

> <EXACT_MASS>
424.102584362

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87810486862731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl}urea

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.7109616833333328

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.107957938566287

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044932511669275

> <JCHEM_PKA_STRONGEST_BASIC>
1.6872728666361634

> <JCHEM_POLAR_SURFACE_AREA>
180.92999999999995

> <JCHEM_REFRACTIVITY>
133.81220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azimsulfuron

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033145
     RDKit          3D
Azimsulfuron
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6092    0.9128   -3.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877    0.5839   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.4431   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1240   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -0.0148    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.3292    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4533    3.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.1683    0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.4741   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.6670   -1.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.5680   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.7585   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.2888    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.1926    1.8542 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9620    1.5755    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.1341    3.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -1.0133    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.8401    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    0.3724   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.6365   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618    2.4120   -0.7570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    1.6388   -1.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479    2.0384   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.3894   -1.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.1091    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -2.9856    0.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.3387    1.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.9279    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.6017   -1.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.9878   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.6801   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.3523   -4.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.0137    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.5357    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -0.8724    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.1425    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.8936   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    0.1263    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    1.3638   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.9998   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985    3.0966   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -2.3765   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.9017    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -3.9930    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.4362    3.3728 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  9 29  2  0
 29  3  1  0
 27 17  1  0
 24 19  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 13 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 28 43  1  0
 28 44  1  0
 28 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.128   2.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.128   0.601   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.796  -0.169   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.467   0.601   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.467   2.141   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.796   2.908   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.463  -0.169   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.797   0.601   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.796   4.448   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.879   4.425   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.132  -0.169   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.219  -1.735   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.554  -2.505   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -1.020  -2.649   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       2.888  -1.735   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0       2.888  -0.195   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.888  -3.275   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.428  -1.735   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.332  -2.985   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.797  -2.512   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.797  -0.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.332  -0.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.852  -4.448   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.857   0.970   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.773   2.210   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.857   3.465   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       3.381   3.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.381   1.455   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.139   3.911   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   18   21   24                                                  
CONECT   23   19                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   24   27                                                       
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0033145
HETATM    1  C1  UNL     1       5.609   0.913  -3.628  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.988   0.584  -2.291  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.970   0.443  -1.351  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.251   0.124  -0.021  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.245  -0.015   0.907  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.475  -0.329   2.230  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.392  -0.453   3.112  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.998   0.168   0.478  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.654   0.474  -0.773  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.319   0.667  -1.223  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.192   0.568  -0.417  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.939   0.758  -1.012  1.00  0.00           O  
HETATM   13  N3  UNL     1       0.106   0.289   0.962  1.00  0.00           N  
HETATM   14  S1  UNL     1      -1.354   0.193   1.854  1.00  0.00           S  
HETATM   15  O4  UNL     1      -1.962   1.576   1.892  1.00  0.00           O  
HETATM   16  O5  UNL     1      -1.007  -0.134   3.291  1.00  0.00           O  
HETATM   17  C8  UNL     1      -2.449  -1.013   1.239  1.00  0.00           C  
HETATM   18  C9  UNL     1      -3.505  -0.840   0.397  1.00  0.00           C  
HETATM   19  C10 UNL     1      -4.047   0.372  -0.186  1.00  0.00           C  
HETATM   20  N4  UNL     1      -3.700   1.636  -0.017  1.00  0.00           N  
HETATM   21  N5  UNL     1      -4.462   2.412  -0.757  1.00  0.00           N  
HETATM   22  N6  UNL     1      -5.316   1.639  -1.417  1.00  0.00           N  
HETATM   23  C11 UNL     1      -6.348   2.038  -2.359  1.00  0.00           C  
HETATM   24  N7  UNL     1      -5.069   0.389  -1.074  1.00  0.00           N  
HETATM   25  C12 UNL     1      -4.058  -2.109   0.157  1.00  0.00           C  
HETATM   26  N8  UNL     1      -3.328  -2.986   0.853  1.00  0.00           N  
HETATM   27  N9  UNL     1      -2.375  -2.339   1.495  1.00  0.00           N  
HETATM   28  C13 UNL     1      -1.372  -2.928   2.360  1.00  0.00           C  
HETATM   29  N10 UNL     1       3.684   0.602  -1.657  1.00  0.00           N  
HETATM   30  H1  UNL     1       5.868   1.988  -3.741  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.571   0.680  -3.862  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.277   0.352  -4.327  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.285  -0.014   0.272  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.901   0.536   3.206  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.704  -0.872   4.106  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.602  -1.143   2.725  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.226   0.894  -2.270  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.988   0.126   1.488  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.224   1.364  -2.291  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.972   2.000  -3.410  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.598   3.097  -2.137  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.889  -2.376  -0.447  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.357  -2.902   1.924  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.609  -3.993   2.562  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.364  -2.436   3.373  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   34   35   36
CONECT    8    9
CONECT    9   10   29   29
CONECT   10   11   37
CONECT   11   12   12   13
CONECT   13   14   38
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   18   18   27
CONECT   18   19   25
CONECT   19   20   24   24
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   24
CONECT   23   39   40   41
CONECT   25   26   26   42
CONECT   26   27
CONECT   27   28
CONECT   28   43   44   45
END

HMDB0033145
     RDKit          3D
Azimsulfuron
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6092    0.9128   -3.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877    0.5839   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.4431   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1240   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -0.0148    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.3292    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.4533    3.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.1683    0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.4741   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.6670   -1.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.5680   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.7585   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.2888    0.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.1926    1.8542 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9620    1.5755    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.1341    3.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -1.0133    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.8401    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    0.3724   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.6365   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618    2.4120   -0.7570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    1.6388   -1.4165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479    2.0384   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.3894   -1.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -2.1091    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -2.9856    0.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.3387    1.4949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -2.9279    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    0.6017   -1.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.9878   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.6801   -3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.3523   -4.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.0137    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.5357    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -0.8724    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.1425    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.8936   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    0.1263    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2242    1.3638   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.9998   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985    3.0966   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -2.3765   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.9017    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -3.9930    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.4362    3.3728 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  9 29  2  0
 29  3  1  0
 27 17  1  0
 24 19  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 10 37  1  0
 13 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 28 43  1  0
 28 44  1  0
 28 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[1-methyl-4-(2-methyl-2H-tetrazol-5-yl)pyrazol-5-ylsulfonyl]urea	ChEBI
a 8947	ChEBI
a-8947	ChEBI
a8947	ChEBI
DPX 47	ChEBI
DPX-a 8947	ChEBI
IN-a 894	ChEBI
N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide	ChEBI
1-(4,6-Dimethoxypyrimidin-2-yl)-3-[1-methyl-4-(2-methyl-2H-tetrazol-5-yl)pyrazol-5-ylsulphonyl]urea	Generator
N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulphonamide	Generator
Azimsulphuron	Generator
1-(4,6-Dimethoxy-2-pyrimidinyl)-3-[[1-methyl-4-(2-methyl-2H-tetrazol-5-yl)pyrazol-5-yl]sulfonyl]urea	HMDB
Gulliver	HMDB
IN-a8947	HMDB
N-[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide, 9ci	HMDB
N-(((4,6-Dimethoxy-2-pyrimidinyl)amino)carbonyl)-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide	MeSH, HMDB
N-((4-Dimethoxypyrimidin-2-yl)aminocarbonyl)1-methyl-4-(2-methyl-2H-tetrazole-5-yl)1H-pyrazole-5-sulfonamid	MeSH, HMDB
N-((4,6-Dimethoxy-2-pyrimidinyl)carbamoyl)-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide	MeSH

Chemical Formula

C₁₃H₁₆N₁₀O₅S

Average Molecular Weight

424.395

Monoisotopic Molecular Weight

424.102584362

IUPAC Name

1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl}urea

Traditional Name

azimsulfuron

CAS Registry Number

120162-55-2

SMILES

COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1

InChI Identifier

InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)

InChI Key

MAHPNPYYQAIOJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

Pyrimidinyl-2-sulfonylureas

Alternative Parents

Substituents

Pyrimidinyl-2-sulfonylurea
Alkyl aryl ether
Pyrimidine
Azole
Pyrazole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Tetrazole
Sulfonyl
Carbonic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:81746 )
Sulfonylurea herbicides (C18438 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033145)
Cytoplasm (HMDB: HMDB0033145)

Source

Exogenous

Exogenous (HMDB: HMDB0033145)

Food

Food (HMDB: HMDB0033145)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033145)

Environmental role

Environmental contaminant (HMDB: HMDB0033145)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1050 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	0.65	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	0.71	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	180.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.81 m³·mol⁻¹	ChemAxon
Polarizability	38.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	197.643	31661259
DarkChem	[M-H]-	195.837	31661259
DeepCCS	[M+H]+	189.354	30932474
DeepCCS	[M-H]-	186.996	30932474
DeepCCS	[M-2H]-	220.583	30932474
DeepCCS	[M+Na]+	195.811	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.2	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.5	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.	2.83 minutes	32390414
Predicted by Siyang on May 30, 2022	11.132 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1534.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.6 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	402.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	736.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	291.3 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	1205.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	338.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.1 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	177.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azimsulfuron	COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1	4658.1	Standard polar	33892256
Azimsulfuron	COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1	3545.3	Standard non polar	33892256
Azimsulfuron	COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1	3626.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azimsulfuron,1TMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)NS(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C)=N1	3713.8	Semi standard non polar	33892256
Azimsulfuron,1TMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)NS(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C)=N1	3349.6	Standard non polar	33892256
Azimsulfuron,1TMS,isomer #2	COC1=CC(OC)=NC(NC(=O)N([Si](C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)=N1	3749.9	Semi standard non polar	33892256
Azimsulfuron,1TMS,isomer #2	COC1=CC(OC)=NC(NC(=O)N([Si](C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)=N1	3353.3	Standard non polar	33892256
Azimsulfuron,2TMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C)=N1	3638.5	Semi standard non polar	33892256
Azimsulfuron,2TMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)N([Si](C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C)=N1	3606.5	Standard non polar	33892256
Azimsulfuron,1TBDMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)NS(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C(C)(C)C)=N1	3926.1	Semi standard non polar	33892256
Azimsulfuron,1TBDMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)NS(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C(C)(C)C)=N1	3608.5	Standard non polar	33892256
Azimsulfuron,1TBDMS,isomer #2	COC1=CC(OC)=NC(NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)=N1	3953.7	Semi standard non polar	33892256
Azimsulfuron,1TBDMS,isomer #2	COC1=CC(OC)=NC(NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)=N1	3586.6	Standard non polar	33892256
Azimsulfuron,2TBDMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C(C)(C)C)=N1	4000.0	Semi standard non polar	33892256
Azimsulfuron,2TBDMS,isomer #1	COC1=CC(OC)=NC(N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=C(C3=NN(C)N=N3)C=NN2C)[Si](C)(C)C(C)(C)C)=N1	4060.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azimsulfuron GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-1913200000-ffeb38bed0b4203aa4c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azimsulfuron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azimsulfuron 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 - Azimsulfuron 10V, Positive-QTOF	splash10-004l-0152900000-d2f21135ab642202fd5d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 20V, Positive-QTOF	splash10-000f-0974000000-33dba00979457476707a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 40V, Positive-QTOF	splash10-052r-2905000000-88f0fff9334f32a6ece6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 10V, Negative-QTOF	splash10-0fkc-0832900000-3294742c27ac7b20a678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 20V, Negative-QTOF	splash10-05n3-4649000000-ecdfde1de98d92aeb10e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 40V, Negative-QTOF	splash10-0bvi-9652000000-147e8d65574f628b9687	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 10V, Negative-QTOF	splash10-0006-0090000000-437b461d079dbe8c4956	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 20V, Negative-QTOF	splash10-0gbc-1590000000-475c949fd9030310a4f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 40V, Negative-QTOF	splash10-08fu-9711000000-69c70dc010459e9d2ef7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 10V, Positive-QTOF	splash10-003r-0900600000-84c9705ac3fb5f0a477e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 20V, Positive-QTOF	splash10-001i-0912300000-100250179c8ec24078bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azimsulfuron 40V, Positive-QTOF	splash10-0159-3925000000-938034e7a820ed9086c2	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86355

PDB ID

Not Available

ChEBI ID

81746

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1702951

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Azimsulfuron (HMDB0033145)

MOL for HMDB0033145 (Azimsulfuron)

3D MOL for HMDB0033145 (Azimsulfuron)

3D SDF for HMDB0033145 (Azimsulfuron)

3D-SDF for HMDB0033145 (Azimsulfuron)

PDB for HMDB0033145 (Azimsulfuron)

3D PDB for HMDB0033145 (Azimsulfuron)

SMILES for HMDB0033145 (Azimsulfuron)

INCHI for HMDB0033145 (Azimsulfuron)

Structure for HMDB0033145 (Azimsulfuron)

3D Structure for HMDB0033145 (Azimsulfuron)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra