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Showing metabocard for Triclopyr (HMDB0259186)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:40:03 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259186
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriclopyr
DescriptionTriclopyr belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. Based on a literature review a significant number of articles have been published on Triclopyr. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triclopyr is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triclopyr 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 HMDB0259186 (Triclopyr)


  Mrv0541 02241205472D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   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 Cl  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   -0.4125    0.0000 Cl  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    1.2375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for HMDB0259186 (Triclopyr)

HMDB0259186
     RDKit          3D
TRICLOPYR
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.5530   -0.1050   -2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.3198   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    0.1640   -1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.0420    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -1.3865    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.5122   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    0.8321   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.7152   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    3.4412   -0.4406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    1.2427   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    2.3757   -0.7105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -0.1247   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.9986   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -2.7332   -0.1891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    0.2755   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -1.9245    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -0.3761    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.5237   -0.5304 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13  6  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
 12 18  1  0
M  END
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3D SDF for HMDB0259186 (Triclopyr)


  Mrv0541 02241205472D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   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 Cl  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   -0.4125    0.0000 Cl  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    1.2375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259186

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC1=NC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)

> <INCHI_KEY>
REEQLXCGVXDJSQ-UHFFFAOYSA-N

> <FORMULA>
C7H4Cl3NO3

> <MOLECULAR_WEIGHT>
256.471

> <EXACT_MASS>
254.92567612

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.90562287665013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7026541676666667

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2772300955318516

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4111288118135645

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
52.2381

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclopyr

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259186 (Triclopyr)

HMDB0259186
     RDKit          3D
TRICLOPYR
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.5530   -0.1050   -2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.3198   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    0.1640   -1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.0420    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -1.3865    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.5122   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    0.8321   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.7152   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    3.4412   -0.4406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    1.2427   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    2.3757   -0.7105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -0.1247   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.9986   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -2.7332   -0.1891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    0.2755   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -1.9245    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -0.3761    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.5237   -0.5304 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13  6  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
 12 18  1  0
M  END
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PDB for HMDB0259186 (Triclopyr)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0259186 (Triclopyr)

COMPND    HMDB0259186
HETATM    1  O1  UNL     1      -1.553  -0.105  -2.031  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.360  -0.320  -1.089  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.670   0.164  -1.272  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.965  -1.042   0.150  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.608  -1.386   0.017  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.422  -0.512  -0.153  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.198   0.832  -0.208  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.197   1.715  -0.375  1.00  0.00           C  
HETATM    9 CL1  UNL     1       0.862   3.441  -0.441  1.00  0.00          CL  
HETATM   10  C5  UNL     1       2.488   1.243  -0.493  1.00  0.00           C  
HETATM   11 CL2  UNL     1       3.808   2.376  -0.711  1.00  0.00          CL  
HETATM   12  C6  UNL     1       2.762  -0.125  -0.441  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.702  -0.999  -0.269  1.00  0.00           C  
HETATM   14 CL3  UNL     1       1.921  -2.733  -0.189  1.00  0.00          CL  
HETATM   15  H1  UNL     1      -4.234   0.276  -0.437  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.625  -1.925   0.222  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.104  -0.376   1.044  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.759  -0.524  -0.530  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   13   18
CONECT   13   14
END
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SMILES for HMDB0259186 (Triclopyr)

OC(=O)COC1=NC(Cl)=C(Cl)C=C1Cl
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INCHI for HMDB0259186 (Triclopyr)

InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Triclopyr triethylamine saltMeSH
3,5,6-trichloro-2-Pyridyloxyacetic acidMeSH
GarlonMeSH
Release brand OF triclopyrMeSH
Triclopyr-(3,5,6-trichloro-2-pyridl-oxyacetic acid)MeSH
Triclopyr butoxyethyl esterMeSH
Triclopyr-triethylammoniumMeSH
Chemical FormulaC7H4Cl3NO3
Average Molecular Weight256.471
Monoisotopic Molecular Weight254.92567612
IUPAC Name2-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid
Traditional Nametriclopyr
CAS Registry NumberNot Available
SMILES
OC(=O)COC1=NC(Cl)=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
InChI KeyREEQLXCGVXDJSQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct ParentPolyhalopyridines
Alternative Parents
Substituents
  • Polyhalopyridine
  • Alkyl aryl ether
  • 2-halopyridine
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP2.54ALOGPS
logP2.7ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.28ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.24 m³·mol⁻¹ChemAxon
Polarizability20.91 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]+143.86630932474
DeepCCS[M-H]-141.4730932474
DeepCCS[M-2H]-176.30330932474
DeepCCS[M+Na]+150.81330932474
AllCCS[M+H]+147.132859911
AllCCS[M+H-H2O]+143.432859911
AllCCS[M+NH4]+150.632859911
AllCCS[M+Na]+151.632859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-141.632859911
AllCCS[M+HCOO]-142.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.07 minutes32390414
Predicted by Siyang on May 30, 202212.9083 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1590.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid447.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid145.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid310.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid537.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid540.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)228.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1023.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid396.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1210.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate560.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA336.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water128.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TRICLOPYROC(=O)COC1=NC(Cl)=C(Cl)C=C1Cl3094.2Standard polar33892256
TRICLOPYROC(=O)COC1=NC(Cl)=C(Cl)C=C1Cl1840.7Standard non polar33892256
TRICLOPYROC(=O)COC1=NC(Cl)=C(Cl)C=C1Cl1851.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triclopyr GC-MS (Non-derivatized) - 70eV, Positivesplash10-05mo-6690000000-0368bf3381636fb023a32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triclopyr GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triclopyr GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triclopyr GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-3920000000-0fe40310cad06b7ddfaf2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 15V, Positive-QTOFsplash10-0a4i-0090000000-6d383e63f64d765e1b9f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 35V, Positive-QTOFsplash10-000i-0090000000-43ba9d3e09c83d8350eb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 45V, Positive-QTOFsplash10-0a4i-0980000000-008f1870eeb8ee1189092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 30V, Positive-QTOFsplash10-0a4i-0290000000-9b20564345299fd5e8c92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 60V, Positive-QTOFsplash10-01ot-0910000000-f3f7f893509d3726d9b72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 75V, Positive-QTOFsplash10-01r2-0900000000-c4128dc1d6ac0017f37f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 15V, Negative-QTOFsplash10-0002-0900000000-18e52658bbdd7ae6cbbf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 90V, Positive-QTOFsplash10-0bvj-0900000000-749dc8ee649f9fce6c022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 35V, Positive-QTOFsplash10-000i-0090000000-82b2fb6855cf6b3e93432021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 30V, Negative-QTOFsplash10-0002-0900000000-150f0e84a4c7e35a42612021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 45V, Negative-QTOFsplash10-0002-0900000000-a03fdfd12cac6ee975fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 60V, Positive-QTOFsplash10-01ot-0910000000-a336e168db76efbe414f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 75V, Positive-QTOFsplash10-01r2-0900000000-e13f79378f71b4d9ece22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 45V, Positive-QTOFsplash10-0a4i-0980000000-678dac1e02960f6727af2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 30V, Positive-QTOFsplash10-0a4i-0290000000-cf23ad8e24c60693e9f92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 15V, Positive-QTOFsplash10-0a4i-0090000000-28abf40a20aded7659f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triclopyr 90V, Positive-QTOFsplash10-0bvj-0900000000-e0362f41945b9a9d13912021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triclopyr 10V, Positive-QTOFsplash10-0a4i-0090000000-d50804a337d02fdf04a52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triclopyr 20V, Positive-QTOFsplash10-0a4r-0090000000-1b44f3c2f1c948d1e7c22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triclopyr 40V, Positive-QTOFsplash10-03du-8490000000-a4740bd93f0e02795e892016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triclopyr 10V, Negative-QTOFsplash10-0udi-0790000000-b9380b8a8f41bb953dc62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triclopyr 20V, Negative-QTOFsplash10-0udi-0090000000-61c6f9e8c1166fb9b89c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triclopyr 40V, Negative-QTOFsplash10-0zfr-6940000000-9ffbe7e7521cfa466b632016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID37801
KEGG Compound IDC11032
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriclopyr
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID9682
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1080811
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 ]