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Showing metabocard for Tecnazene (HMDB0031808)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:36 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031808
Secondary Accession Numbers
  • HMDB31808
Metabolite Identification
Common NameTecnazene
DescriptionTecnazene, also known as TCNB or folosan, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on Tecnazene.
Structure
Data?1563862174
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031808 (Tecnazene)


  Mrv0541 05061306082D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
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3D MOL for HMDB0031808 (Tecnazene)

HMDB0031808
     RDKit          3D
Tecnazene
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9634   -0.1627   -0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.2598    0.0858 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9136   -0.5651    1.2543 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8363   -0.0601    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    1.1887   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.5887   -0.1443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    1.3393   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    2.9262   -0.2580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    0.1981   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -1.0420    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -2.4794    0.0898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -1.2153    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.8031    0.2174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.3465   -0.1234 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  4  1  0
  9 14  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0031808 (Tecnazene)


  Mrv0541 05061306082D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031808

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1Cl)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H

> <INCHI_KEY>
XQTLDIFVVHJORV-UHFFFAOYSA-N

> <FORMULA>
C6HCl4NO2

> <MOLECULAR_WEIGHT>
260.89

> <EXACT_MASS>
258.876139109

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.779241702007482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-nitrobenzene

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.329408710666667

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
52.6019

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-nitrobenzene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031808 (Tecnazene)

HMDB0031808
     RDKit          3D
Tecnazene
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9634   -0.1627   -0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.2598    0.0858 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9136   -0.5651    1.2543 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8363   -0.0601    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    1.1887   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.5887   -0.1443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    1.3393   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    2.9262   -0.2580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    0.1981   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -1.0420    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -2.4794    0.0898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -1.2153    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.8031    0.2174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.3465   -0.1234 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  4  1  0
  9 14  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0031808 (Tecnazene)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    7                                                  
CONECT    3    1    5    8                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    6   10                                                  
CONECT    6    4    5   11                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0031808 (Tecnazene)

COMPND    HMDB0031808
HETATM    1  O1  UNL     1       2.963  -0.163  -0.964  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.255  -0.260   0.086  1.00  0.00           N1+
HETATM    3  O2  UNL     1       2.914  -0.565   1.254  1.00  0.00           O1-
HETATM    4  C1  UNL     1       0.836  -0.060   0.025  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.269   1.189  -0.079  1.00  0.00           C  
HETATM    6 CL1  UNL     1       1.313   2.589  -0.144  1.00  0.00          CL  
HETATM    7  C3  UNL     1      -1.103   1.339  -0.132  1.00  0.00           C  
HETATM    8 CL2  UNL     1      -1.854   2.926  -0.258  1.00  0.00          CL  
HETATM    9  C4  UNL     1      -1.879   0.198  -0.077  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.302  -1.042   0.027  1.00  0.00           C  
HETATM   11 CL3  UNL     1      -2.331  -2.479   0.090  1.00  0.00          CL  
HETATM   12  C6  UNL     1       0.061  -1.215   0.079  1.00  0.00           C  
HETATM   13 CL4  UNL     1       0.809  -2.803   0.217  1.00  0.00          CL  
HETATM   14  H1  UNL     1      -2.952   0.347  -0.123  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   10   14
CONECT   10   11   12   12
CONECT   12   13
END
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SMILES for HMDB0031808 (Tecnazene)

ClC1=CC(Cl)=C(Cl)C(=C1Cl)N(=O)=O
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INCHI for HMDB0031808 (Tecnazene)

InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,5,6-TCNBChEBI
2,3,5,6-Tetrachlor-1-nitrobenzolChEBI
2,3,5,6-Tetrachloro-1-nitrobenzeneChEBI
2,3,5,6-TetrachloronitrobenzeneChEBI
AltritanChEBI
ArenaChEBI
BygranChEBI
EasytecChEBI
FolosanChEBI
FumiteChEBI
FusarexChEBI
HickstorChEBI
HystoreChEBI
MyfusanChEBI
NebulinChEBI
TCNBChEBI
TecnazenChEBI
TetrachloronitrobenzeneChEBI
TurbostoreChEBI
1,2,4, 5-Tetrachloro-3-nitrobenzeneHMDB
1,2,4,5-Tetrachloro-3-nitro-benzeneHMDB
2,3,5, 6-Tetrachloro-1-nitrobenzeneHMDB
2,3,5,6-Tetrachlor-3-nitrobenzolHMDB
3-Nitro-1,2,4,5-tetrachloro-benzeneHMDB
Ashlade TCNBHMDB
Benzene, tetrachloronitro- (9ci)HMDB
Chipman 3,142HMDB
Chipman 3142HMDB
Folosan DB 905HMDB
Folosan DB-905HMDB
Fumite TCNBHMDB
Fumite TCNB smokeHMDB
Fumite techalinHMDB
Fusarex gHMDB
Fusarex tHMDB
HystorHMDB
Hystor 10HMDB
HytecHMDB
NapotateHMDB
New hickstor 6HMDB
New hystorHMDB
New hystoreHMDB
Quad storeHMDB
Quad-keepHMDB
Storite SSHMDB
TecgranHMDB
Tecnazene, bsi, isoHMDB
TeknazenHMDB
TerraclorHMDB
Tripart arena 6HMDB
Tripart arena granulesHMDB
TubodustHMDB
TubostoreHMDB
TecnazineHMDB
Chemical FormulaC6HCl4NO2
Average Molecular Weight260.89
Monoisotopic Molecular Weight258.876139109
IUPAC Name1,2,4,5-tetrachloro-3-nitrobenzene
Traditional Name1,2,4,5-tetrachloro-3-nitrobenzene
CAS Registry Number117-18-0
SMILES
ClC1=CC(Cl)=C(Cl)C(=C1Cl)N(=O)=O
InChI Identifier
InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
InChI KeyXQTLDIFVVHJORV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point99 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0021 mg/mL at 20 °CNot Available
LogP4.38Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP4.09ALOGPS
logP4.33ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.6 m³·mol⁻¹ChemAxon
Polarizability19.78 ųChemAxon
Number of Rings1ChemAxon
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+H]+140.61630932474
DeepCCS[M-H]-137.29430932474
DeepCCS[M-2H]-174.1230932474
DeepCCS[M+Na]+149.65930932474
AllCCS[M+H]+141.532859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.132859911
AllCCS[M-H]-120.332859911
AllCCS[M+Na-2H]-120.632859911
AllCCS[M+HCOO]-121.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TecnazeneClC1=CC(Cl)=C(Cl)C(=C1Cl)N(=O)=O2222.4Standard polar33892256
TecnazeneClC1=CC(Cl)=C(Cl)C(=C1Cl)N(=O)=O1547.9Standard non polar33892256
TecnazeneClC1=CC(Cl)=C(Cl)C(=C1Cl)N(=O)=O1584.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tecnazene GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0190000000-d8fa685fd7a55a4f04702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tecnazene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tecnazene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 10V, Positive-QTOFsplash10-0a4i-0090000000-365c3aee9338cee48d342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 20V, Positive-QTOFsplash10-0002-0090000000-2352f26a74cfa17544ac2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 40V, Positive-QTOFsplash10-000t-1090000000-fd6ee0491271921e96b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 10V, Negative-QTOFsplash10-0a4i-0090000000-99960be71288475e582d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 20V, Negative-QTOFsplash10-0a4i-0090000000-7218b34a10f0bbfc8e7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 40V, Negative-QTOFsplash10-0a4j-1390000000-fb2963dca35507d027952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 10V, Positive-QTOFsplash10-0a4i-0090000000-f99a3dfe42a92720111d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 20V, Positive-QTOFsplash10-0a4i-0090000000-f99a3dfe42a92720111d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 40V, Positive-QTOFsplash10-0a4i-0090000000-f99a3dfe42a92720111d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 10V, Negative-QTOFsplash10-0a4i-0090000000-4a410c9a08ca25950f332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 20V, Negative-QTOFsplash10-0a4i-0090000000-4a410c9a08ca25950f332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tecnazene 40V, Negative-QTOFsplash10-0a4i-0090000000-4a410c9a08ca25950f332021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008482
KNApSAcK IDNot Available
Chemspider ID21106573
KEGG Compound IDC18897
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8330
PDB IDNot Available
ChEBI ID82044
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .