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Showing metabocard for 1H-Benzotriazole (HMDB0244873)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:00:04 UTC
Update Date2021-09-26 22:52:57 UTC
HMDB IDHMDB0244873
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Benzotriazole
Description1H-Benzotriazole, also known as 2,3-diazaindole or azimidobenzene, belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms). Based on a literature review a small amount of articles have been published on 1H-Benzotriazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-benzotriazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Benzotriazole 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 HMDB0244873 (1H-Benzotriazole)


  Mrv0541 05031418392D          

  9 10  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
    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   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
    0.6538    1.5229    0.0000 N   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0244873 (1H-Benzotriazole)

HMDB0244873
     RDKit          3D
1H-Benzotriazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.8096    0.5300    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.8037   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.2583   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.3952   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -0.5883   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.5875    0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.5126    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.9291    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.3969    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    0.8911    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -1.5069   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -2.2890   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.4558   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.4500    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0244873 (1H-Benzotriazole)


  Mrv0541 05031418392D          

  9 10  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
    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   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
    0.6538    1.5229    0.0000 N   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244873

> <DATABASE_NAME>
hmdb

> <SMILES>
N1N=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

> <INCHI_KEY>
QRUDEWIWKLJBPS-UHFFFAOYSA-N

> <FORMULA>
C6H5N3

> <MOLECULAR_WEIGHT>
119.124

> <EXACT_MASS>
119.048347175

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.418701841273855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,2,3-benzotriazole

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.3012821726666666

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.626428016808715

> <JCHEM_PKA_STRONGEST_BASIC>
0.5773144987967758

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
34.0581

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzotriazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244873 (1H-Benzotriazole)

HMDB0244873
     RDKit          3D
1H-Benzotriazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.8096    0.5300    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.8037   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.2583   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.3952   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -0.5883   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.5875    0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.5126    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.9291    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.3969    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    0.8911    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -1.5069   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -2.2890   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.4558   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.4500    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0244873 (1H-Benzotriazole)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0244873 (1H-Benzotriazole)

COMPND    HMDB0244873
HETATM    1  C1  UNL     1      -1.810   0.530   0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.585  -0.804  -0.160  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.269  -1.258  -0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.792  -0.395  -0.077  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.118  -0.588  -0.114  1.00  0.00           N  
HETATM    6  N2  UNL     1       2.675   0.587   0.118  1.00  0.00           N  
HETATM    7  N3  UNL     1       1.741   1.513   0.299  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.532   0.929   0.183  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.761   1.397   0.274  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.818   0.891   0.172  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.374  -1.507  -0.299  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.031  -2.289  -0.450  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.670  -1.456  -0.284  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.879   2.450   0.481  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5    8
CONECT    5    6   13
CONECT    6    7    7
CONECT    7    8
CONECT    8    9    9
CONECT    9   14
END
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SMILES for HMDB0244873 (1H-Benzotriazole)

N1N=NC2=CC=CC=C12
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INCHI for HMDB0244873 (1H-Benzotriazole)

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2,-AminozophenyleneChEBI
1,2,3-Triaza-1H-indeneChEBI
2,3-DiazaindoleChEBI
AzimidobenzeneChEBI
AziminobenzeneChEBI
Benzene azimideChEBI
BenzisotriazoleChEBI
BTAChEBI
BenzotriazoleMeSH
Chemical FormulaC6H5N3
Average Molecular Weight119.124
Monoisotopic Molecular Weight119.048347175
IUPAC Name1H-1,2,3-benzotriazole
Traditional Namebenzotriazole
CAS Registry NumberNot Available
SMILES
N1N=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChI KeyQRUDEWIWKLJBPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzotriazoles
Sub ClassNot Available
Direct ParentBenzotriazoles
Alternative Parents
Substituents
  • Benzotriazole
  • Benzenoid
  • Heteroaromatic compound
  • 1,2,3-triazole
  • Triazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen 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
logP1.19ALOGPS
logP1.3ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)8.63ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.06 m³·mol⁻¹ChemAxon
Polarizability11.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-155.07330932474
DeepCCS[M+Na]+129.82530932474
AllCCS[M+H]+123.532859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-118.432859911
AllCCS[M+Na-2H]-119.932859911
AllCCS[M+HCOO]-121.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-BenzotriazoleN1N=NC2=CC=CC=C122617.7Standard polar33892256
1H-BenzotriazoleN1N=NC2=CC=CC=C121425.7Standard non polar33892256
1H-BenzotriazoleN1N=NC2=CC=CC=C121443.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-Benzotriazole,1TMS,isomer #1C[Si](C)(C)N1N=NC2=CC=CC=C211463.7Semi standard non polar33892256
1H-Benzotriazole,1TMS,isomer #1C[Si](C)(C)N1N=NC2=CC=CC=C211409.2Standard non polar33892256
1H-Benzotriazole,1TMS,isomer #1C[Si](C)(C)N1N=NC2=CC=CC=C212062.8Standard polar33892256
1H-Benzotriazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=NC2=CC=CC=C211682.2Semi standard non polar33892256
1H-Benzotriazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=NC2=CC=CC=C211609.7Standard non polar33892256
1H-Benzotriazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=NC2=CC=CC=C212110.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Benzotriazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-755ca0420a5536b7a6ae2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Benzotriazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03xu-9200000000-2f3c23d52f3daa8d6de92014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 90V, Positive-QTOFsplash10-00di-5900000000-36e996b86ae71f7596902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 90V, Positive-QTOFsplash10-00di-6900000000-727a9d2642ea10c99d582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 55V, Positive-QTOFsplash10-00di-0900000000-b8f0ff11fdc6b53437e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 75V, Positive-QTOFsplash10-00di-2900000000-121ffcfc750601cdde282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 35V, Positive-QTOFsplash10-00di-5900000000-b88bcf5b7eb3ff091ccb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 75V, Positive-QTOFsplash10-00di-2900000000-11b4d1fd56f01fbb1ad82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 60V, Positive-QTOFsplash10-00di-0900000000-28c898d2b1fba02de8252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 35V, Positive-QTOFsplash10-0006-9000000000-a46e19218e16d51b62e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 35V, Negative-QTOFsplash10-014i-0900000000-8d7e074f986abcf251a32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 20V, Negative-QTOFsplash10-014i-0900000000-25d2f491992b1986fb562021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 90V, Negative-QTOFsplash10-0gbc-9500000000-da01c48f398e87df7fcb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 75V, Negative-QTOFsplash10-014l-8900000000-1415640a3f5dee1b4e322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 10V, Negative-QTOFsplash10-014i-0900000000-008243f48922c572318d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 15V, Positive-QTOFsplash10-00di-0900000000-b8905375cd309e82842b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 60V, Negative-QTOFsplash10-014i-4900000000-7ebf2d4336c122b2c02f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 20V, Positive-QTOFsplash10-014l-9700000000-c7eb11fa3a91d8072a212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 45V, Negative-QTOFsplash10-014i-2900000000-3376603797877c8b8e972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 40V, Positive-QTOFsplash10-00di-0900000000-4e833a800b034bc0b61f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1H-Benzotriazole 15V, Negative-QTOFsplash10-014i-2900000000-79887e15f294975554342021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Benzotriazole 10V, Positive-QTOFsplash10-00di-0900000000-a9cffd522f032afa713a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Benzotriazole 20V, Positive-QTOFsplash10-00di-2900000000-ae8c7aa764bfcfd6e40e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Benzotriazole 40V, Positive-QTOFsplash10-0006-9000000000-79c5039fadc65ae70b152016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Benzotriazole 10V, Negative-QTOFsplash10-014i-0900000000-dd2d29482a67f77d761b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Benzotriazole 20V, Negative-QTOFsplash10-014i-3900000000-fc8d08f99b0d06c4c8052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Benzotriazole 40V, Negative-QTOFsplash10-014i-0900000000-6ae255c827667bede5e62016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID6950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzotriazole
METLIN IDNot Available
PubChem Compound7220
PDB IDNot Available
ChEBI ID75331
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1222161
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 ]