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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:47:13 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034859

Secondary Accession Numbers

HMDB34859

Metabolite Identification

Common Name

Halosulfuron-methyl

Description

Halosulfuron-methyl 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 a significant number of articles have been published on Halosulfuron-methyl.

Structure

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


  Mrv1652305271900142D          

 28 29  0  0  0  0            999 V2000
   -2.6254   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -1.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    0.4873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -1.2213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -1.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    0.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -0.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    1.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0034859
     RDKit          3D
Halosulfuron-methyl
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.9581    2.6703    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.5421    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    0.2884    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.1155    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.8817   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.3168   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -0.5290   -2.1802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -2.4107   -1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -2.6720   -0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -3.7813   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.7487    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -1.6196    1.4091 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3849   -1.0385    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -3.0083    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.6612    0.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.6561    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.1511    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.5014    1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1790    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.1383    0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    1.9340   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    2.9424   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    4.1915   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    0.6887   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.3254   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.5550   -1.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -2.6494   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.0065   -0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    3.2951    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    2.3734    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    3.2001    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -4.4411   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.4168   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -4.3443   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.1184    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    2.4939    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    4.5979   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    4.9179   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    4.1498    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590    0.5089   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -2.5778   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -3.5910   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -2.8554   -2.3090 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  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  2  0
 16 18  1  0
 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  5  2  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 18 36  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 27 41  1  0
 27 42  1  0
 27 43  1  0
M  END


  Mrv1652305271900142D          

 28 29  0  0  0  0            999 V2000
   -2.6254   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -1.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    0.4873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -1.2213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -1.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    0.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -0.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    1.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034859

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

> <INCHI_KEY>
FMGZEUWROYGLAY-UHFFFAOYSA-N

> <FORMULA>
C13H15ClN6O7S

> <MOLECULAR_WEIGHT>
434.812

> <EXACT_MASS>
434.041145261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25633301024558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.4492819433333333

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.10766892644379

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530744819882291

> <JCHEM_PKA_STRONGEST_BASIC>
1.684856565734282

> <JCHEM_POLAR_SURFACE_AREA>
163.63

> <JCHEM_REFRACTIVITY>
109.12540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-chloro-5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034859
     RDKit          3D
Halosulfuron-methyl
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.9581    2.6703    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.5421    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    0.2884    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.1155    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.8817   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.3168   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -0.5290   -2.1802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -2.4107   -1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -2.6720   -0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -3.7813   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.7487    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -1.6196    1.4091 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3849   -1.0385    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -3.0083    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.6612    0.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.6561    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.1511    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.5014    1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1790    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.1383    0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    1.9340   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    2.9424   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    4.1915   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    0.6887   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.3254   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.5550   -1.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -2.6494   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.0065   -0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    3.2951    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    2.3734    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    3.2001    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -4.4411   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.4168   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -4.3443   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.1184    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    2.4939    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    4.5979   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    4.9179   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    4.1498    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590    0.5089   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -2.5778   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -3.5910   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -2.8554   -2.3090 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  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  2  0
 16 18  1  0
 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  5  2  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 18 36  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 27 41  1  0
 27 42  1  0
 27 43  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.901  -0.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.440  -0.337   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.918  -1.802   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -5.673  -2.708   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.431  -1.802   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -7.344   0.910   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      -3.992   0.910   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.616   2.316   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.461   0.743   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -2.969  -2.280   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -5.673  -4.248   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.366  -3.768   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.571  -0.791   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.480  -2.678   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.393  -1.587   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.096  -1.985   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -0.793  -0.101   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.183  -0.897   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.672  -1.302   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.765  -0.217   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.370   1.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.882   1.672   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.788   0.581   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       6.251  -0.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.484   3.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.574   4.248   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.344   0.466   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.708   3.560   0.000  0.00  0.00           C+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    1    4   10                                                  
CONECT    6    2                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7   28                                                       
CONECT    9    7                                                            
CONECT   10    5   12   13   14                                             
CONECT   11    4                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   18                                                       
CONECT   17   15                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   18   22                                                       
CONECT   24   20   27                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28    8                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0034859
HETATM    1  C1  UNL     1       3.958   2.670   1.130  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.609   1.542   0.354  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.130   0.288   0.546  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.971   0.116   1.461  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.762  -0.882  -0.263  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.363  -1.317  -1.424  1.00  0.00           C  
HETATM    7 CL1  UNL     1       5.722  -0.529  -2.180  1.00  0.00          CL  
HETATM    8  N1  UNL     1       3.699  -2.411  -1.803  1.00  0.00           N  
HETATM    9  N2  UNL     1       2.729  -2.672  -0.946  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.797  -3.781  -1.028  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.731  -1.749   0.026  1.00  0.00           C  
HETATM   12  S1  UNL     1       1.659  -1.620   1.409  1.00  0.00           S  
HETATM   13  O3  UNL     1       2.385  -1.039   2.583  1.00  0.00           O  
HETATM   14  O4  UNL     1       1.214  -3.008   1.765  1.00  0.00           O  
HETATM   15  N3  UNL     1       0.260  -0.661   0.993  1.00  0.00           N  
HETATM   16  C7  UNL     1       0.164   0.656   1.435  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.116   1.151   2.149  1.00  0.00           O  
HETATM   18  N4  UNL     1      -0.914   1.501   1.156  1.00  0.00           N  
HETATM   19  C8  UNL     1      -2.075   1.179   0.405  1.00  0.00           C  
HETATM   20  N5  UNL     1      -3.038   2.138   0.226  1.00  0.00           N  
HETATM   21  C9  UNL     1      -4.163   1.934  -0.456  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.103   2.942  -0.606  1.00  0.00           O  
HETATM   23  C10 UNL     1      -4.860   4.192  -0.028  1.00  0.00           C  
HETATM   24  C11 UNL     1      -4.369   0.689  -1.012  1.00  0.00           C  
HETATM   25  C12 UNL     1      -3.416  -0.325  -0.857  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.664  -1.555  -1.430  1.00  0.00           O  
HETATM   27  C13 UNL     1      -2.780  -2.649  -1.341  1.00  0.00           C  
HETATM   28  N6  UNL     1      -2.330   0.007  -0.151  1.00  0.00           N  
HETATM   29  H1  UNL     1       4.621   3.295   0.491  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.609   2.373   2.003  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.104   3.200   1.551  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.004  -4.441  -0.169  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.745  -3.417  -1.043  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.963  -4.344  -1.960  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.459  -1.118   0.420  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.881   2.494   1.545  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.937   4.598  -0.503  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.664   4.918  -0.186  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.663   4.150   1.058  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.259   0.509  -1.559  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.093  -2.578  -0.489  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.378  -3.591  -1.155  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.266  -2.855  -2.309  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   11   11
CONECT    6    7    8    8
CONECT    8    9
CONECT    9   10   11
CONECT   10   32   33   34
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   16   35
CONECT   16   17   17   18
CONECT   18   19   36
CONECT   19   20   20   28
CONECT   20   21
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   37   38   39
CONECT   24   25   40
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   41   42   43
END

HMDB0034859
     RDKit          3D
Halosulfuron-methyl
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.9581    2.6703    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.5421    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    0.2884    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.1155    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.8817   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -1.3168   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -0.5290   -2.1802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -2.4107   -1.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -2.6720   -0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -3.7813   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.7487    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -1.6196    1.4091 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3849   -1.0385    2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -3.0083    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.6612    0.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.6561    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    1.1511    2.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    1.5014    1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1790    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.1383    0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    1.9340   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    2.9424   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598    4.1915   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    0.6887   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.3254   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.5550   -1.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -2.6494   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.0065   -0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    3.2951    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    2.3734    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    3.2001    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -4.4411   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.4168   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -4.3443   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.1184    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    2.4939    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    4.5979   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    4.9179   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    4.1498    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590    0.5089   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -2.5778   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -3.5910   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -2.8554   -2.3090 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  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  2  0
 16 18  1  0
 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  5  2  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 18 36  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 27 41  1  0
 27 42  1  0
 27 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Halosulphuron-methyl	Generator
a 841101	HMDB
Battalion	HMDB
C.i. natural brown 3	HMDB
Halosulfuron-methyl, bsi	HMDB
Inpool	HMDB
Manage	HMDB
MON 12000	HMDB
MON 12037	HMDB
NC 319	HMDB
Permit	HMDB
Permit 75WG	HMDB
Sandea	HMDB
Sempra	HMDB
Halosulfuron methyl	MeSH, HMDB

Chemical Formula

C₁₃H₁₅ClN₆O₇S

Average Molecular Weight

434.812

Monoisotopic Molecular Weight

434.041145261

IUPAC Name

methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

Traditional Name

methyl 3-chloro-5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate

CAS Registry Number

100784-20-1

SMILES

COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

InChI Identifier

InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

InChI Key

FMGZEUWROYGLAY-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
Aryl chloride
Aryl halide
Pyrimidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Aminosulfonyl compound
Methyl ester
Vinylogous halide
Vinylogous amide
Carboxylic acid ester
Azacycle
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:81750 )
Sulfonylurea herbicides (C18442 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034859)

Source

Exogenous

Food

Food (HMDB: HMDB0034859)

Not Available

Nutrient (HMDB: HMDB0034859)

Environmental role

Environmental contaminant (HMDB: HMDB0034859)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	176 - 177 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	195.344	30932474
[M+H]+	Baker	196.484	30932474
[M-H]-	Not Available	195.344	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001797
[M+H]+	Not Available	196.484	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001797

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.45	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	163.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.13 m³·mol⁻¹	ChemAxon
Polarizability	39.26 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]+	191.906	30932474
DeepCCS	[M-H]-	189.548	30932474
DeepCCS	[M-2H]-	223.237	30932474
DeepCCS	[M+Na]+	198.466	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.2	32859911
AllCCS	[M+Na]+	193.8	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Halosulfuron-methyl	COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1	4535.2	Standard polar	33892256
Halosulfuron-methyl	COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1	3173.8	Standard non polar	33892256
Halosulfuron-methyl	COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1	3265.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Halosulfuron-methyl,1TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)NC2=NC(OC)=CC(OC)=N2)[Si](C)(C)C)N(C)N=C1Cl	3206.1	Semi standard non polar	33892256
Halosulfuron-methyl,1TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)NC2=NC(OC)=CC(OC)=N2)[Si](C)(C)C)N(C)N=C1Cl	3217.2	Standard non polar	33892256
Halosulfuron-methyl,1TMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C)N(C)N=C1Cl	3169.7	Semi standard non polar	33892256
Halosulfuron-methyl,1TMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C)N(C)N=C1Cl	3212.7	Standard non polar	33892256
Halosulfuron-methyl,2TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C)[Si](C)(C)C)N(C)N=C1Cl	3158.1	Semi standard non polar	33892256
Halosulfuron-methyl,2TMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C)[Si](C)(C)C)N(C)N=C1Cl	3461.3	Standard non polar	33892256
Halosulfuron-methyl,1TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)NC2=NC(OC)=CC(OC)=N2)[Si](C)(C)C(C)(C)C)N(C)N=C1Cl	3410.5	Semi standard non polar	33892256
Halosulfuron-methyl,1TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)NC2=NC(OC)=CC(OC)=N2)[Si](C)(C)C(C)(C)C)N(C)N=C1Cl	3461.8	Standard non polar	33892256
Halosulfuron-methyl,1TBDMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C(C)(C)C)N(C)N=C1Cl	3345.9	Semi standard non polar	33892256
Halosulfuron-methyl,1TBDMS,isomer #2	COC(=O)C1=C(S(=O)(=O)NC(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C(C)(C)C)N(C)N=C1Cl	3494.0	Standard non polar	33892256
Halosulfuron-methyl,2TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)N=C1Cl	3514.5	Semi standard non polar	33892256
Halosulfuron-methyl,2TBDMS,isomer #1	COC(=O)C1=C(S(=O)(=O)N(C(=O)N(C2=NC(OC)=CC(OC)=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)N=C1Cl	3952.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Halosulfuron-methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgi-2910300000-aa7bd5d3d54e66da1c95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halosulfuron-methyl 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 - Halosulfuron-methyl 10V, Positive-QTOF	splash10-0f79-0140900000-df3dac23df879e904830	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 20V, Positive-QTOF	splash10-0udi-0791100000-099d20b30baf19251ebe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 40V, Positive-QTOF	splash10-08mi-7911000000-e78bfbaec9d2fb4dbf63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 10V, Negative-QTOF	splash10-0ue9-0721900000-674a20af190d7c5ee689	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 20V, Negative-QTOF	splash10-0zmi-7591200000-b4cbdeacb3a5ba2651f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 40V, Negative-QTOF	splash10-0bvi-9641000000-ce6458bea764d344b753	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 10V, Negative-QTOF	splash10-0fai-0090700000-2917b709870cdfbfb655	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 20V, Negative-QTOF	splash10-0ufr-1890100000-e44cf4fb4eb079c13505	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 40V, Negative-QTOF	splash10-0uml-9801000000-7ca96d6a1a5093033441	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 10V, Positive-QTOF	splash10-001r-0700900000-7fccdc787261e3bf0ba0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 20V, Positive-QTOF	splash10-001i-0900100000-9adce7353aa7173b56f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halosulfuron-methyl 40V, Positive-QTOF	splash10-014r-1922100000-59398c62ccafe99ebdb1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

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

FDB013429

KNApSAcK ID

Not Available

Chemspider ID

82861

KEGG Compound ID

C18442

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91763

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

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

Showing metabocard for Halosulfuron-methyl (HMDB0034859)

MOL for HMDB0034859 (Halosulfuron-methyl)

3D MOL for HMDB0034859 (Halosulfuron-methyl)

3D SDF for HMDB0034859 (Halosulfuron-methyl)

3D-SDF for HMDB0034859 (Halosulfuron-methyl)

PDB for HMDB0034859 (Halosulfuron-methyl)

3D PDB for HMDB0034859 (Halosulfuron-methyl)

SMILES for HMDB0034859 (Halosulfuron-methyl)

INCHI for HMDB0034859 (Halosulfuron-methyl)

Structure for HMDB0034859 (Halosulfuron-methyl)

3D Structure for HMDB0034859 (Halosulfuron-methyl)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra