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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:39 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041340

Secondary Accession Numbers

HMDB41340

Metabolite Identification

Common Name

Benzofenap

Description

Benzofenap belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring. Benzofenap has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make benzofenap a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Benzofenap.

Structure

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


  Mrv0541 05061312352D          

 29 31  0  0  0  0            999 V2000
    3.2654   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  2  0  0  0  0
 28 21  2  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0041340
     RDKit          3D
Benzofenap
 49 51  0  0  0  0  0  0  0  0999 V2000
   -8.0750    1.1902    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    1.0769    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797    0.9747    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.8506    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.8216    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.6422    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.5455    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.5570   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    0.1420   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -1.0164   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.1111   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.0982   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.4528   -2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.3540   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.3645    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7799    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    1.2021    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.7326    2.7015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    1.1967    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    1.6363   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    0.7793   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.7797   -2.3476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.3658   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -2.9527    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -3.0137    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -2.2140   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -2.6979   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.9250   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    1.0499   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744    2.0711    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779    1.3830   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5303    0.2786    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    0.9938    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.7537    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -0.0922   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.5788   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.0440    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    0.7969    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.2688    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    2.7667   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283    1.3940   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -2.8586    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.4289   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -4.0478   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.9748    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -3.6355    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -2.9266   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    0.9205   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810    1.1305   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 26 10  1  0
 21 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
  8 36  1  0
 15 37  1  0
 16 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END


  Mrv0541 05061312352D          

 29 31  0  0  0  0            999 V2000
    3.2654   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  2  0  0  0  0
 28 21  2  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041340

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3

> <INCHI_KEY>
JDWQITFHZOBBFE-UHFFFAOYSA-N

> <FORMULA>
C22H20Cl2N2O3

> <MOLECULAR_WEIGHT>
431.312

> <EXACT_MASS>
430.08509793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.55856916420888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
5.390603311666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.649846395824948

> <JCHEM_PKA_STRONGEST_BASIC>
2.247990461977042

> <JCHEM_POLAR_SURFACE_AREA>
61.19

> <JCHEM_REFRACTIVITY>
125.43859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzofenap

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041340
     RDKit          3D
Benzofenap
 49 51  0  0  0  0  0  0  0  0999 V2000
   -8.0750    1.1902    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    1.0769    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797    0.9747    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.8506    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.8216    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.6422    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.5455    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.5570   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    0.1420   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -1.0164   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.1111   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.0982   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.4528   -2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.3540   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.3645    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7799    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    1.2021    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.7326    2.7015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    1.1967    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    1.6363   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    0.7793   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.7797   -2.3476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.3658   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -2.9527    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -3.0137    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -2.2140   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -2.6979   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.9250   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    1.0499   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744    2.0711    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779    1.3830   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5303    0.2786    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    0.9938    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.7537    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -0.0922   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.5788   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.0440    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    0.7969    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.2688    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    2.7667   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283    1.3940   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -2.8586    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.4289   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -4.0478   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.9748    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -3.6355    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -2.9266   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    0.9205   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810    1.1305   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 26 10  1  0
 21 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
  8 36  1  0
 15 37  1  0
 16 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.095  -2.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.135   8.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.512   1.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.127  -1.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.271  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.486  -2.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.127   0.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.342  -1.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.135   3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.199   4.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.053   0.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.951  -1.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.135   6.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.048   1.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.662   0.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.468   4.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.518   1.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.468   6.045   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.556   1.290   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       1.533   6.815   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -3.802   6.815   0.000  0.00  0.00          Cl+0
HETATM   25  N   UNK     0      -4.572  -0.175   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -3.032  -0.175   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       1.838   2.717   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.136   4.505   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.091   1.766   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   26                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   18   29                                                       
CONECT   12    1    5    6                                                  
CONECT   13    2   17   20                                                  
CONECT   14    3   19   25                                                  
CONECT   15    7    8   18                                                  
CONECT   16    9   20   21                                                  
CONECT   17   10   13   23                                                  
CONECT   18   11   15   27                                                  
CONECT   19   14   21   22                                                  
CONECT   20   13   16   24                                                  
CONECT   21   16   19   28                                                  
CONECT   22   19   26   29                                                  
CONECT   23   17                                                            
CONECT   24   20                                                            
CONECT   25   14   26                                                       
CONECT   26    4   22   25                                                  
CONECT   27   18                                                            
CONECT   28   21                                                            
CONECT   29   11   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0041340
HETATM    1  C1  UNL     1      -8.075   1.190   0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.599   1.077   0.424  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.780   0.975   1.547  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.414   0.851   1.479  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.774   0.822   0.225  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.326   0.642   0.156  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.644   0.546   1.209  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.621   0.557  -1.122  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.318   0.142  -1.040  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.272  -1.016  -0.647  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.673  -1.111  -0.612  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.639  -0.098  -0.977  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.540   0.453  -2.126  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.736   0.354  -0.137  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.553   0.365   1.232  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.538   0.780   2.103  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.751   1.202   1.623  1.00  0.00           C  
HETATM   18 CL1  UNL     1       7.014   1.733   2.702  1.00  0.00          CL  
HETATM   19  C15 UNL     1       5.939   1.197   0.282  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.226   1.636  -0.267  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.955   0.779  -0.617  1.00  0.00           C  
HETATM   22 CL2  UNL     1       5.211   0.780  -2.348  1.00  0.00          CL  
HETATM   23  C18 UNL     1       2.042  -2.366  -0.183  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.388  -2.953   0.033  1.00  0.00           C  
HETATM   25  N1  UNL     1       0.888  -3.014   0.033  1.00  0.00           N  
HETATM   26  N2  UNL     1      -0.152  -2.214  -0.245  1.00  0.00           N  
HETATM   27  C20 UNL     1      -1.493  -2.698  -0.153  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.593   0.925  -0.876  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.970   1.050  -0.794  1.00  0.00           C  
HETATM   30  H1  UNL     1      -8.274   2.071   1.179  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.478   1.383  -0.481  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.530   0.279   0.947  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.279   0.994   2.517  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.762   0.754   2.338  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.200  -0.092  -1.827  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.644   1.579  -1.606  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.613   0.044   1.644  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.415   0.797   3.193  1.00  0.00           H  
HETATM   39  H10 UNL     1       8.047   1.269   0.354  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.235   2.767  -0.189  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.328   1.394  -1.329  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.701  -2.859   1.096  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.112  -2.429  -0.605  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.408  -4.048  -0.159  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.158  -1.975   0.319  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.537  -3.635   0.474  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.875  -2.927  -1.180  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.148   0.921  -1.863  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.581   1.131  -1.695  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4   33
CONECT    4    5    5   34
CONECT    5    6   28
CONECT    6    7    7    8
CONECT    8    9   35   36
CONECT    9   10
CONECT   10   11   11   26
CONECT   11   12   23
CONECT   12   13   13   14
CONECT   14   15   15   21
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   19
CONECT   19   20   21   21
CONECT   20   39   40   41
CONECT   21   22
CONECT   23   24   25   25
CONECT   24   42   43   44
CONECT   25   26
CONECT   26   27
CONECT   27   45   46   47
CONECT   28   29   29   48
CONECT   29   49
END

HMDB0041340
     RDKit          3D
Benzofenap
 49 51  0  0  0  0  0  0  0  0999 V2000
   -8.0750    1.1902    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    1.0769    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797    0.9747    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.8506    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.8216    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.6422    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.5455    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.5570   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    0.1420   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -1.0164   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.1111   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.0982   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.4528   -2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.3540   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    0.3645    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7799    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    1.2021    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.7326    2.7015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    1.1967    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    1.6363   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    0.7793   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.7797   -2.3476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.3658   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -2.9527    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -3.0137    0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -2.2140   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -2.6979   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.9250   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696    1.0499   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744    2.0711    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4779    1.3830   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5303    0.2786    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    0.9938    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.7537    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -0.0922   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.5788   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.0440    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    0.7969    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.2688    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    2.7667   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283    1.3940   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -2.8586    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.4289   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -4.0478   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.9748    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -3.6355    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -2.9266   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    0.9205   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810    1.1305   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 26 10  1  0
 21 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
  8 36  1  0
 15 37  1  0
 16 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-(2,4-dichloro-m-Toluoyl)-1,3-dimethylpyrazol-5-yloxy]-4'-methylacetophenone	HMDB
4-(2,4-dichloro-3-Methylbenzoyl)-1,3-dimethyl-5-[(4-methylbenzoyl)methoxy]-1H-pyrazole	HMDB
MY 71	HMDB
Yukawide	HMDB
2-(4-(2,4-Dichloro-m-toluoyl)-1,3-dimethylpyrazol-5-yloxy)-4'-methylacetophenone	MeSH

Chemical Formula

C₂₂H₂₀Cl₂N₂O₃

Average Molecular Weight

431.312

Monoisotopic Molecular Weight

430.08509793

IUPAC Name

2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one

Traditional Name

benzofenap

CAS Registry Number

82692-44-2

SMILES

CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3

InChI Key

JDWQITFHZOBBFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoylpyrazoles

Alternative Parents

Substituents

Benzoylpyrazole
Aryl-phenylketone
Alkyl-phenylketone
Phenylketone
1,3-dichlorobenzene
Aryl ketone
Aryl alkyl ketone
Chlorobenzene
Alkyl aryl ether
Halobenzene
Toluene
Aryl halide
Aryl chloride
Azole
Heteroaromatic compound
Pyrazole
Vinylogous amide
Vinylogous halide
Ketone
Azacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

acetophenones (CHEBI:81829 )
Pyrazole herbicides (C18555 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133.1 - 133.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00013 mg/mL at 25 °C	Not Available
LogP	4.69	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	4.29	ALOGPS
logP	5.39	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.65	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.44 m³·mol⁻¹	ChemAxon
Polarizability	43.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.789	30932474
DeepCCS	[M-H]-	199.431	30932474
DeepCCS	[M-2H]-	233.316	30932474
DeepCCS	[M+Na]+	208.377	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzofenap	CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1	4112.1	Standard polar	33892256
Benzofenap	CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1	3245.1	Standard non polar	33892256
Benzofenap	CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1	3185.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzofenap GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1900000000-9ab6a7beccdf4f6d5e6f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzofenap GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzofenap 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 - Benzofenap 10V, Positive-QTOF	splash10-001i-0010900000-055646f4e502f7f10c93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 20V, Positive-QTOF	splash10-001i-0101900000-a85a81a0c74b5b60806f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 40V, Positive-QTOF	splash10-0arc-8940000000-68f5739f334fdcd04b1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 10V, Negative-QTOF	splash10-004i-0001900000-c5727d7747dec456522d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 20V, Negative-QTOF	splash10-004l-4113900000-8df297c27abc5ebf5d04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 40V, Negative-QTOF	splash10-00kf-9441000000-4ca18381c6d3b317dec6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 10V, Negative-QTOF	splash10-004i-0100900000-d4e1d2180611fb773eef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 20V, Negative-QTOF	splash10-004i-3520900000-632d23d895e76327e2ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 40V, Negative-QTOF	splash10-001l-9170000000-32a2c4c99f431fa7479e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 10V, Positive-QTOF	splash10-001i-0210900000-54abe43166c81ec864fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 20V, Positive-QTOF	splash10-001i-2981600000-8f32cf0c8fda9c4aa2c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzofenap 40V, Positive-QTOF	splash10-054p-5963000000-5dc3bd8f5d8a18bc2d34	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021263

KNApSAcK ID

Not Available

Chemspider ID

85434

KEGG Compound ID

C18555

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94686

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 Benzofenap (HMDB0041340)

MOL for HMDB0041340 (Benzofenap)

3D MOL for HMDB0041340 (Benzofenap)

3D SDF for HMDB0041340 (Benzofenap)

3D-SDF for HMDB0041340 (Benzofenap)

PDB for HMDB0041340 (Benzofenap)

3D PDB for HMDB0041340 (Benzofenap)

SMILES for HMDB0041340 (Benzofenap)

INCHI for HMDB0041340 (Benzofenap)

Structure for HMDB0041340 (Benzofenap)

3D Structure for HMDB0041340 (Benzofenap)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra