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Showing metabocard for Benazolin (HMDB0248943)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:24:32 UTC
Update Date2022-11-23 21:48:33 UTC
HMDB IDHMDB0248943
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenazolin
Descriptionbenazolin, also known as metizoline, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on benazolin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benazolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benazolin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248943 (Benazolin)


  Mrv1652306031607362D          

 15 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248943 (Benazolin)

HMDB0248943
     RDKit          3D
BENAZOLIN
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.7565   -0.4616   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -0.0466   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.1506    1.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.5047   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    0.9600   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    2.2436   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    3.1563   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    2.3726    0.7729 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    0.7568    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.0640    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.2730    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.8524    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.2020   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -2.1680   -1.2098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.1790   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.1021    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    1.4172   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -0.2027   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.5830    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -1.8578    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -2.9204   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  5  1  0
 15  9  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
Download

3D SDF for HMDB0248943 (Benazolin)


  Mrv1652306031607362D          

 15 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248943

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)

> <INCHI_KEY>
HYJSGOXICXYZGS-UHFFFAOYSA-N

> <FORMULA>
C9H6ClNO3S

> <MOLECULAR_WEIGHT>
243.66

> <EXACT_MASS>
242.9756919

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
21.40482278457258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.9356085163333332

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0961146723499375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.50645430568516

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
56.7128

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benazolin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248943 (Benazolin)

HMDB0248943
     RDKit          3D
BENAZOLIN
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.7565   -0.4616   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -0.0466   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.1506    1.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.5047   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    0.9600   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    2.2436   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109    3.1563   -0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    2.3726    0.7729 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    0.7568    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.0640    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.2730    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.8524    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.2020   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -2.1680   -1.2098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.1790   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.1021    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    1.4172   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -0.2027   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.5830    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -1.8578    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -2.9204   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  5  1  0
 15  9  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
Download

PDB for HMDB0248943 (Benazolin)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       4.924   5.923   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.204   8.162   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.187   6.378   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       2.126   1.597   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7   11                                                       
CONECT    5    2    8   10                                                  
CONECT    6    3    8   15                                                  
CONECT    7    4   12   13                                                  
CONECT    8    5    6   11                                                  
CONECT    9   11   14   15                                                  
CONECT   10    5                                                            
CONECT   11    4    8    9                                                  
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    9                                                            
CONECT   15    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0248943 (Benazolin)

COMPND    HMDB0248943
HETATM    1  O1  UNL     1      -3.757  -0.462  -0.883  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.705  -0.047  -0.332  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.631  -0.151   1.045  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.664   0.505  -1.195  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.474   0.960  -0.428  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.428   2.244  -0.053  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.311   3.156  -0.277  1.00  0.00           O  
HETATM    8  S1  UNL     1       1.051   2.373   0.773  1.00  0.00           S  
HETATM    9  C4  UNL     1       1.567   0.757   0.611  1.00  0.00           C  
HETATM   10  C5  UNL     1       2.708   0.064   1.043  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.858  -1.273   0.775  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.829  -1.852   0.069  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.709  -1.202  -0.364  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -0.472  -2.168  -1.210  1.00  0.00          CL  
HETATM   15  C9  UNL     1       0.543   0.179  -0.094  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.435  -0.102   1.657  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.090   1.417  -1.735  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.416  -0.203  -1.991  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.467   0.583   1.588  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.709  -1.858   1.079  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.942  -2.920  -0.149  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   15
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   15   15
END
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SMILES for HMDB0248943 (Benazolin)

OC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12
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INCHI for HMDB0248943 (Benazolin)

InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetic acidChEBI
4-Chloro-2-oxo-3(2H)-benzothiazoleacetic acidChEBI
4-Chloro-2-oxobenzothiazolin-3-ylacetic acidChEBI
BenazolineChEBI
4-Chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetateGenerator
4-Chloro-2-oxo-3(2H)-benzothiazoleacetateGenerator
4-Chloro-2-oxobenzothiazolin-3-ylacetateGenerator
2-(2-Methylbenzo(b)thien-3-ylmethyl)-2-imidazolineMeSH
MetizolineMeSH
Metizoline, monohydrochlorideMeSH
Chemical FormulaC9H6ClNO3S
Average Molecular Weight243.66
Monoisotopic Molecular Weight242.9756919
IUPAC Name2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid
Traditional Namebenazolin
CAS Registry NumberNot Available
SMILES
OC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12
InChI Identifier
InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
InChI KeyHYJSGOXICXYZGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • 1,3-benzothiazole
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Thiazole
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.46ALOGPS
logP1.94ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.71 m³·mol⁻¹ChemAxon
Polarizability21.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-174.76330932474
DeepCCS[M+Na]+149.42730932474
AllCCS[M+H]+146.932859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+150.432859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-144.332859911
AllCCS[M+HCOO]-144.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BENAZOLINOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C123331.8Standard polar33892256
BENAZOLINOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C121400.6Standard non polar33892256
BENAZOLINOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C122140.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benazolin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-2920000000-df6cbb81df65d93f8a642021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benazolin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benazolin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benazolin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 10V, Positive-QTOFsplash10-0006-0390000000-823f423a081506c288482019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 20V, Positive-QTOFsplash10-014i-1790000000-afdf932f17d52bb5d0022019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 40V, Positive-QTOFsplash10-05mk-3910000000-14556b2816f65d8b56e12019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 10V, Negative-QTOFsplash10-0006-0290000000-388cacd802dbca0e45222019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 20V, Negative-QTOFsplash10-001l-0930000000-64ce2bd04af90041c21f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 40V, Negative-QTOFsplash10-03xu-3960000000-38011a4e96fa5b4fbb942019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 10V, Positive-QTOFsplash10-0006-0390000000-8da14f47dc0cdd5125272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 20V, Positive-QTOFsplash10-0002-0910000000-3e97fe39a944fd68f7ec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 40V, Positive-QTOFsplash10-00kg-0900000000-83c750802f9143b29e6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 10V, Negative-QTOFsplash10-0002-0920000000-1613e0408d68a1d76ef42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 20V, Negative-QTOFsplash10-0005-0950000000-bfa368c66039611603d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benazolin 40V, Negative-QTOFsplash10-00l7-2910000000-152df54e19343daeff842021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18521
KEGG Compound IDC18775
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19662
PDB IDNot Available
ChEBI ID81951
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]