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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:35 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0248961

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bensulfuron-Methyl

Description

Bensulfuron-methyl, also known as methyl bensulfuron, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a small amount of articles have been published on Bensulfuron-methyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bensulfuron-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bensulfuron-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 09261217422D          
 
 28 29  0  0  0  0            999 V2000
   21.0375  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.6112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487   -9.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -10.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062  -10.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -9.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3037  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3037   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512  -11.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1587   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612  -11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925  -10.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487  -10.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  9  8  1  0  0  0  0
  8  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  8 22  2  0  0  0  0
  1  2  2  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 11 14  1  0  0  0  0
 21 25  1  0  0  0  0
 12  9  1  0  0  0  0
 25 26  1  0  0  0  0
  2  3  1  0  0  0  0
 10 27  2  0  0  0  0
  3  6  2  0  0  0  0
 10 28  2  0  0  0  0
M  END

HMDB0248961
     RDKit          3D
BENSULFURON-METHYL
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8923   -4.1549   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -2.8366   -2.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.7839   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -2.0134   -1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.4426   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.2506   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    0.9766   -4.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.0673   -3.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.8753   -2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    0.6467   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.4698   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.9663   -0.8782 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6645    2.9780   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    2.5206   -2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    1.4967    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    1.8975    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    2.6278    1.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.5971    2.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    0.8047    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.5933    3.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.1528    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.3347    4.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.2425    6.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.7532    2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.5426    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -1.0882    0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.8612   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.2118    1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -4.6594   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -4.7239   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -4.0496   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965   -1.1230   -3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    1.0955   -4.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    2.9997   -4.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.7521   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.1111   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.2615   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.8913   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    1.9913    3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.6134    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.7855    5.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.9201    6.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -1.3561    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.5801   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.1807   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.1175   -0.6712 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 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
 10  5  1  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 15 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END

 
  Mrv0541 09261217422D          
 
 28 29  0  0  0  0            999 V2000
   21.0375  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512  -10.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.6112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487   -9.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -10.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062  -10.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -9.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3037  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3037   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8512  -11.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1587   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612  -11.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925  -10.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487  -10.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  9  8  1  0  0  0  0
  8  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  8 22  2  0  0  0  0
  1  2  2  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 11 14  1  0  0  0  0
 21 25  1  0  0  0  0
 12  9  1  0  0  0  0
 25 26  1  0  0  0  0
  2  3  1  0  0  0  0
 10 27  2  0  0  0  0
  3  6  2  0  0  0  0
 10 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248961

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

> <INCHI_KEY>
XMQFTWRPUQYINF-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O7S

> <MOLECULAR_WEIGHT>
410.402

> <EXACT_MASS>
410.08961964

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11282937471055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)methyl]benzoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.6789939449155964

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.222456555765973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.287198609982455

> <JCHEM_PKA_STRONGEST_BASIC>
1.6728914316815555

> <JCHEM_POLAR_SURFACE_AREA>
145.81

> <JCHEM_REFRACTIVITY>
99.69

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bensulfuron-methyl (PH7)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248961
     RDKit          3D
BENSULFURON-METHYL
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8923   -4.1549   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -2.8366   -2.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.7839   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -2.0134   -1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.4426   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.2506   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    0.9766   -4.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.0673   -3.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.8753   -2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    0.6467   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.4698   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.9663   -0.8782 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6645    2.9780   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    2.5206   -2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    1.4967    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    1.8975    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    2.6278    1.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.5971    2.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    0.8047    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.5933    3.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.1528    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.3347    4.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.2425    6.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.7532    2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.5426    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -1.0882    0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.8612   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.2118    1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -4.6594   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -4.7239   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -4.0496   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965   -1.1230   -3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    1.0955   -4.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    2.9997   -4.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.7521   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.1111   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.2615   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.8913   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    1.9913    3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.6134    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.7855    5.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.9201    6.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -1.3561    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.5801   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.1807   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.1175   -0.6712 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 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
 10  5  1  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 15 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 26-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-12         0                                  
HETATM    1  C   UNK     0      39.270 -19.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270 -17.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.884 -17.171   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.884 -20.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.575 -19.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.575 -17.941   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.189 -17.171   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.189 -20.251   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      33.880 -19.481   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      33.880 -17.941   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0      32.571 -17.171   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      32.494 -20.405   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      31.185 -19.173   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      31.185 -17.941   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      29.876 -17.094   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      28.567 -19.404   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      28.567 -17.864   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      27.258 -17.094   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      25.872 -17.864   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.872 -19.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.181 -20.174   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      35.189 -21.791   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      24.563 -17.094   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.177 -17.864   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      27.181 -21.714   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.795 -22.484   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      35.266 -18.711   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      32.571 -18.711   0.000  0.00  0.00           O+0
CONECT    1    4    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    1                                                       
CONECT    5    6    8    4                                                  
CONECT    6    5    7    3                                                  
CONECT    7    6   10                                                       
CONECT    8    9    5   22                                                  
CONECT    9    8   12                                                       
CONECT   10    7   11   27   28                                             
CONECT   11   10   14                                                       
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14   13   15   11                                                  
CONECT   15   14   17                                                       
CONECT   16   17   21                                                       
CONECT   17   15   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   25                                                  
CONECT   22    8                                                            
CONECT   23   19   24                                                       
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0248961
HETATM    1  C1  UNL     1      -3.892  -4.155  -1.934  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.027  -2.837  -2.446  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.227  -1.784  -2.072  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.329  -2.013  -1.227  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.432  -0.443  -2.652  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.399  -0.251  -3.605  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.657   0.977  -4.209  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.894   2.067  -3.827  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.921   1.875  -2.868  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.679   0.647  -2.279  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.627   0.470  -1.260  1.00  0.00           C  
HETATM   12  S1  UNL     1      -0.757   1.966  -0.878  1.00  0.00           S  
HETATM   13  O3  UNL     1      -1.665   2.978  -0.259  1.00  0.00           O  
HETATM   14  O4  UNL     1      -0.009   2.521  -2.038  1.00  0.00           O  
HETATM   15  N1  UNL     1       0.439   1.497   0.328  1.00  0.00           N  
HETATM   16  C10 UNL     1       0.334   1.897   1.657  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.692   2.628   1.937  1.00  0.00           O  
HETATM   18  N2  UNL     1       1.214   1.597   2.697  1.00  0.00           N  
HETATM   19  C11 UNL     1       2.391   0.805   2.597  1.00  0.00           C  
HETATM   20  N3  UNL     1       3.167   0.593   3.670  1.00  0.00           N  
HETATM   21  C12 UNL     1       4.280  -0.153   3.619  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.041  -0.335   4.766  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.689   0.242   6.007  1.00  0.00           C  
HETATM   24  C14 UNL     1       4.695  -0.753   2.441  1.00  0.00           C  
HETATM   25  C15 UNL     1       3.912  -0.543   1.348  1.00  0.00           C  
HETATM   26  O7  UNL     1       4.208  -1.088   0.091  1.00  0.00           O  
HETATM   27  C16 UNL     1       3.383  -0.861  -1.031  1.00  0.00           C  
HETATM   28  N4  UNL     1       2.808   0.212   1.448  1.00  0.00           N  
HETATM   29  H1  UNL     1      -4.872  -4.659  -1.803  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.207  -4.724  -2.618  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.370  -4.050  -0.940  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.996  -1.123  -3.898  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.433   1.096  -4.962  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.115   3.000  -4.312  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.343   2.752  -2.590  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.050   0.111  -0.284  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.837  -0.261  -1.588  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.240   0.891  -0.007  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.994   1.991   3.690  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.570  -0.613   6.720  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.717   0.786   5.921  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.516   0.920   6.348  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.582  -1.356   2.374  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.564  -1.580  -1.853  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.343   0.181  -1.340  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.341  -1.118  -0.671  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11
CONECT   11   12   36   37
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   16   38
CONECT   16   17   17   18
CONECT   18   19   39
CONECT   19   20   20   28
CONECT   20   21
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   40   41   42
CONECT   24   25   43
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   44   45   46
END

HMDB0248961
     RDKit          3D
BENSULFURON-METHYL
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.8923   -4.1549   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268   -2.8366   -2.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -1.7839   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -2.0134   -1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.4426   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.2506   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    0.9766   -4.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.0673   -3.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.8753   -2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    0.6467   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.4698   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.9663   -0.8782 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6645    2.9780   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    2.5206   -2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    1.4967    0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    1.8975    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    2.6278    1.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.5971    2.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    0.8047    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.5933    3.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.1528    3.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.3347    4.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    0.2425    6.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.7532    2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.5426    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -1.0882    0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.8612   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.2118    1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -4.6594   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -4.7239   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -4.0496   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965   -1.1230   -3.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    1.0955   -4.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    2.9997   -4.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.7521   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.1111   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.2615   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.8913   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    1.9913    3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.6134    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.7855    5.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.9201    6.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -1.3561    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.5801   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.1807   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.1175   -0.6712 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 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
 10  5  1  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 15 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bensulfuron methyl	ChEBI
Bensulfuron methyl ester	ChEBI
Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]benzoate	ChEBI
Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluate	ChEBI
Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluate	ChEBI
Methyl bensulfuron	ChEBI
Bensulphuron methyl	Generator
Bensulphuron methyl ester	Generator
Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]benzoic acid	Generator
Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]methyl]benzoate	Generator
Methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]methyl]benzoic acid	Generator
Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluate	Generator
Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluic acid	Generator
Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluate	Generator
Methyl a-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluic acid	Generator
Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluic acid	Generator
Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluate	Generator
Methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluic acid	Generator
Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluate	Generator
Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-O-toluic acid	Generator
Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluate	Generator
Methyl α-((4,6-dimethoxypyrimidin-2-yl)ureidosulphonyl)-O-toluic acid	Generator
Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluate	Generator
Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluic acid	Generator
Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluate	Generator
Methyl a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluic acid	Generator
Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluic acid	Generator
Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluate	Generator
Methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluic acid	Generator
Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluate	Generator
Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-O-toluic acid	Generator
Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluate	Generator
Methyl α-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulphamoyl]-O-toluic acid	Generator
Methyl bensulphuron	Generator
Bensulphuron-methyl	Generator
Londax	MeSH
2-((((((4,6-Dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)methyl)benzoic acid methyl ester	MeSH
Methyl bensulfuron, lithium salt	MeSH

Chemical Formula

C₁₆H₁₈N₄O₇S

Average Molecular Weight

410.402

Monoisotopic Molecular Weight

410.08961964

IUPAC Name

methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)methyl]benzoate

Traditional Name

bensulfuron-methyl (PH7)

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

InChI Identifier

InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

InChI Key

XMQFTWRPUQYINF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzoate ester (CHEBI:3017 )
Sulfonylurea herbicides (C10937 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0248961)

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	1.49	ALOGPS
logP	1.68	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.69 m³·mol⁻¹	ChemAxon
Polarizability	39.11 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]+	188.464	30932474
DeepCCS	[M-H]-	186.106	30932474
DeepCCS	[M-2H]-	220.286	30932474
DeepCCS	[M+Na]+	195.515	30932474
AllCCS	[M+H]+	192.6	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3992 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2205.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	224.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	119.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	488.7 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	640.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1014.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	426.0 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	1372.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	249.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	154.5 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	38.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BENSULFURON-METHYL	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1	4821.7	Standard polar	33892256
BENSULFURON-METHYL	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1	3168.8	Standard non polar	33892256
BENSULFURON-METHYL	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1	3327.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
BENSULFURON-METHYL,1TMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C	3216.6	Semi standard non polar	33892256
BENSULFURON-METHYL,1TMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C	3154.7	Standard non polar	33892256
BENSULFURON-METHYL,1TMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C	5458.6	Standard polar	33892256
BENSULFURON-METHYL,1TMS,isomer #2	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C	3198.3	Semi standard non polar	33892256
BENSULFURON-METHYL,1TMS,isomer #2	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C	3216.6	Standard non polar	33892256
BENSULFURON-METHYL,1TMS,isomer #2	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C	5128.5	Standard polar	33892256
BENSULFURON-METHYL,2TMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C	3212.3	Semi standard non polar	33892256
BENSULFURON-METHYL,2TMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C	3383.1	Standard non polar	33892256
BENSULFURON-METHYL,2TMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C)[Si](C)(C)C	4763.1	Standard polar	33892256
BENSULFURON-METHYL,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C	3445.9	Semi standard non polar	33892256
BENSULFURON-METHYL,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C	3396.5	Standard non polar	33892256
BENSULFURON-METHYL,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)NC1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C	5344.6	Standard polar	33892256
BENSULFURON-METHYL,1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C	3370.3	Semi standard non polar	33892256
BENSULFURON-METHYL,1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C	3476.4	Standard non polar	33892256
BENSULFURON-METHYL,1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C	5038.6	Standard polar	33892256
BENSULFURON-METHYL,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3615.6	Semi standard non polar	33892256
BENSULFURON-METHYL,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3866.6	Standard non polar	33892256
BENSULFURON-METHYL,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1CS(=O)(=O)N(C(=O)N(C1=NC(OC)=CC(OC)=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4668.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bensulfuron-Methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-066s-2910000000-5bfa26dcc2be77e96ad6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bensulfuron-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 - Bensulfuron-Methyl 10V, Positive-QTOF	splash10-03di-0384900000-c4ae14d72d78683f08d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Positive-QTOF	splash10-01q9-0980000000-f681369b0e6f777db5c9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Positive-QTOF	splash10-0831-1900000000-7760c6cebf0b482946ea	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 10V, Negative-QTOF	splash10-0pdi-0944800000-ec3bf1bbd00951dc35be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Negative-QTOF	splash10-056r-9682100000-a065fedbbbdd0b1d513e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Negative-QTOF	splash10-056r-9421000000-4fe7da2e8758dbd33ce5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 10V, Positive-QTOF	splash10-06si-0942500000-1d6db5264536ef46ef8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Positive-QTOF	splash10-01t9-0967100000-74a7d9398387beb05848	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Positive-QTOF	splash10-0006-2900000000-19a42029232df76afe94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 10V, Negative-QTOF	splash10-0a4i-1430900000-6e9b452e744a0e6a5dec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 20V, Negative-QTOF	splash10-0udi-1900000000-7074650e43f3b662b0fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bensulfuron-Methyl 40V, Negative-QTOF	splash10-0udl-7900000000-4d8294f6adc905a8cfa8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

49630

KEGG Compound ID

C10937

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54960

PDB ID

Not Available

ChEBI ID

3017

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1080281

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 Bensulfuron-Methyl (HMDB0248961)

MOL for HMDB0248961 (Bensulfuron-Methyl)

3D MOL for HMDB0248961 (Bensulfuron-Methyl)

3D SDF for HMDB0248961 (Bensulfuron-Methyl)

3D-SDF for HMDB0248961 (Bensulfuron-Methyl)

PDB for HMDB0248961 (Bensulfuron-Methyl)

3D PDB for HMDB0248961 (Bensulfuron-Methyl)

SMILES for HMDB0248961 (Bensulfuron-Methyl)

INCHI for HMDB0248961 (Bensulfuron-Methyl)

Structure for HMDB0248961 (Bensulfuron-Methyl)

3D Structure for HMDB0248961 (Bensulfuron-Methyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra