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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:47 UTC

Update Date

2021-09-26 22:59:32 UTC

HMDB ID

HMDB0248965

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bentazone

Description

Bentazon, also known as basagran or bentazone sodium, belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. Based on a literature review a significant number of articles have been published on Bentazon. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bentazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bentazone 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 08291403382D          

 16 17  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248965

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

> <INCHI_KEY>
ZOMSMJKLGFBRBS-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O3S

> <MOLECULAR_WEIGHT>
240.279

> <EXACT_MASS>
240.05686295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.311392474672772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(propan-2-yl)-3,4-dihydro-1H-2λ⁶,1,3-benzothiadiazine-2,2,4-trione

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.7569265700000002

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7333710560209443

> <JCHEM_PKA_STRONGEST_BASIC>
-9.679852236221786

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
59.75840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bentazon

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.817  -3.616   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.540  -2.364   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       4.001  -2.310   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    2   12                                                  
CONECT    8    5    9   10                                                  
CONECT    9    6    8   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9   16                                                       
CONECT   12    7   10   16                                                  
CONECT   13   10                                                            
CONECT   14   16                                                            
CONECT   15   16                                                            
CONECT   16   11   12   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0248965
HETATM    1  C1  UNL     1      -2.660   1.266  -0.973  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.459  -0.031  -0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.120   0.089   1.120  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.098  -0.435  -0.167  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.118   0.358   0.486  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.546   1.214   1.335  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.307   0.272   0.265  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.148   1.124   0.985  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.514   1.085   0.814  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.068   0.195  -0.080  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.281  -0.655  -0.804  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.904  -0.602  -0.617  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.111  -1.505  -1.391  1.00  0.00           N  
HETATM   14  S1  UNL     1      -0.502  -1.915  -0.881  1.00  0.00           S  
HETATM   15  O2  UNL     1      -1.316  -2.288  -2.068  1.00  0.00           O  
HETATM   16  O3  UNL     1      -0.460  -2.952   0.177  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.666   1.238  -1.446  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.659   2.145  -0.302  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.929   1.366  -1.806  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.023  -0.824  -0.795  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.494  -0.289   1.952  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.358   1.154   1.385  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.119  -0.434   1.137  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.713   1.824   1.689  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.189   1.748   1.372  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.155   0.155  -0.225  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.688  -1.373  -1.521  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.452  -1.932  -2.251  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   14   28
CONECT   14   15   15   16   16
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Basagran	MeSH
Bentazone sodium	MeSH
Bentazone	MeSH

Chemical Formula

C₁₀H₁₂N₂O₃S

Average Molecular Weight

240.279

Monoisotopic Molecular Weight

240.05686295

IUPAC Name

3-(propan-2-yl)-3,4-dihydro-1H-2λ⁶,1,3-benzothiadiazine-2,2,4-trione

Traditional Name

bentazon

CAS Registry Number

Not Available

SMILES

CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O

InChI Identifier

InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

InChI Key

ZOMSMJKLGFBRBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Not Available

Sub Class

Not Available

Direct Parent

Benzenoids

Alternative Parents

Substituents

Benzenoid
Vinylogous amide
Organic sulfuric acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiadiazine (CHEBI:3018 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.86	ALOGPS
logP	0.76	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.76 m³·mol⁻¹	ChemAxon
Polarizability	23.31 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]+	145.661	30932474
DeepCCS	[M-H]-	143.303	30932474
DeepCCS	[M-2H]-	177.027	30932474
DeepCCS	[M+Na]+	151.93	30932474
AllCCS	[M+H]+	153.3	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.9	32859911
AllCCS	[M+Na]+	157.9	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.8472 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1910.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	355.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	423.7 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	669.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	963.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	402.4 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	1350.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	454.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	196.4 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	81.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bentazone	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	3064.0	Standard polar	33892256
Bentazone	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	1916.6	Standard non polar	33892256
Bentazone	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	1972.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bentazone,1TMS,isomer #1	CC(C)N1C(=O)C2=CC=CC=C2N([Si](C)(C)C)S1(=O)=O	2010.4	Semi standard non polar	33892256
Bentazone,1TMS,isomer #1	CC(C)N1C(=O)C2=CC=CC=C2N([Si](C)(C)C)S1(=O)=O	2244.1	Standard non polar	33892256
Bentazone,1TMS,isomer #1	CC(C)N1C(=O)C2=CC=CC=C2N([Si](C)(C)C)S1(=O)=O	2979.4	Standard polar	33892256
Bentazone,1TBDMS,isomer #1	CC(C)N1C(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)S1(=O)=O	2252.6	Semi standard non polar	33892256
Bentazone,1TBDMS,isomer #1	CC(C)N1C(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)S1(=O)=O	2509.7	Standard non polar	33892256
Bentazone,1TBDMS,isomer #1	CC(C)N1C(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)S1(=O)=O	3071.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bentazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9870000000-961c58444a344906c61c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bentazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00kb-3910000000-287e35f423019ee17bb1	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 75V, Negative-QTOF	splash10-001i-0900000000-6f00314bbc0751c45027	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 45V, Positive-QTOF	splash10-0002-0900000000-e2ad6071873a3333967a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 60V, Positive-QTOF	splash10-0abi-0900000000-3eb16f600c35fd735621	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 60V, Negative-QTOF	splash10-001i-0900000000-39fadcb850f15db5820d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 90V, Negative-QTOF	splash10-001i-0900000000-a393e90ed04fa34ee185	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 30V, Positive-QTOF	splash10-0002-0900000000-114eee8ce09dd8ebc254	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 15V, Positive-QTOF	splash10-0002-0900000000-d5ca8ab33da8d5260823	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 35V, Negative-QTOF	splash10-002b-0900000000-8230b854c66870ddf54d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 90V, Negative-QTOF	splash10-001i-0900000000-d781d9d661eb0c6dd85c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 45V, Negative-QTOF	splash10-000i-0890000000-861bd87d38dbf61f4695	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 35V, Negative-QTOF	splash10-000i-0590000000-ab0933c10baa17b3d835	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 35V, Positive-QTOF	splash10-0002-0900000000-66cdc7b0695e712e194d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 30V, Positive-QTOF	splash10-0079-0900000000-e9ecea3ebc9f87cf5b93	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 40V, Positive-QTOF	splash10-0079-0900000000-2d94dd83afc8db1e8c1c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 20V, Positive-QTOF	splash10-0002-0910000000-85850c749390b7646402	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 30V, Negative-QTOF	splash10-000i-0090000000-cddf6f268027acd3fcff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 10V, Positive-QTOF	splash10-0002-0920000000-24421ad3c5f9ad621c89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 10V, Negative-QTOF	splash10-000i-0090000000-f188ff51db0577b6f24b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bentazone 20V, Negative-QTOF	splash10-000i-0980000000-d3c3624487b9e383dd41	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bentazone 10V, Positive-QTOF	splash10-0006-9080000000-7cfced10a1d117f2805c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bentazone 20V, Positive-QTOF	splash10-006x-7490000000-320493ab2430e27a559b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bentazone 40V, Positive-QTOF	splash10-00kf-9000000000-f9034118c378fbfbf73c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bentazone 10V, Negative-QTOF	splash10-000i-0090000000-c3accf7dcbdb19afb715	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bentazone 20V, Negative-QTOF	splash10-014i-0920000000-7649228ece83bcfaa516	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bentazone 40V, Negative-QTOF	splash10-014i-4900000000-909c4abd7efe7ed4c80d	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

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

2238

KEGG Compound ID

C10965

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bentazon

METLIN ID

Not Available

PubChem Compound

2328

PDB ID

Not Available

ChEBI ID

3018

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1354091

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 Bentazone (HMDB0248965)

MOL for HMDB0248965 (Bentazone)

3D MOL for HMDB0248965 (Bentazone)

3D SDF for HMDB0248965 (Bentazone)

3D-SDF for HMDB0248965 (Bentazone)

PDB for HMDB0248965 (Bentazone)

3D PDB for HMDB0248965 (Bentazone)

SMILES for HMDB0248965 (Bentazone)

INCHI for HMDB0248965 (Bentazone)

Structure for HMDB0248965 (Bentazone)

3D Structure for HMDB0248965 (Bentazone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra