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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:19:28 UTC

Update Date

2021-09-26 23:05:01 UTC

HMDB ID

HMDB0252436

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Forchlorfenuron

Description

Forchlorfenuron belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. Based on a literature review a significant number of articles have been published on Forchlorfenuron. This compound has been identified in human blood as reported by (PMID: 31557052 ). Forchlorfenuron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Forchlorfenuron 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 05031420422D          

 17 18  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  4  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252436

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(NC1=CC(Cl)=NC=C1)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)

> <INCHI_KEY>
GPXLRLUVLMHHIK-UHFFFAOYSA-N

> <FORMULA>
C12H10ClN3O

> <MOLECULAR_WEIGHT>
247.68

> <EXACT_MASS>
247.051239664

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.509460654684112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloropyridin-4-yl)-N'-phenylcarbamimidic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
3.352661257666666

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.647102936081798

> <JCHEM_PKA_STRONGEST_BASIC>
5.501856980078117

> <JCHEM_POLAR_SURFACE_AREA>
57.510000000000005

> <JCHEM_REFRACTIVITY>
70.5171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forchlorfenuron

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   14                                                       
CONECT    8   10   11                                                       
CONECT    9    4    5   15                                                  
CONECT   10    6    8   16                                                  
CONECT   11    8   13   14                                                  
CONECT   12   15   16   17                                                  
CONECT   13   11                                                            
CONECT   14    7   11                                                       
CONECT   15    9   12                                                       
CONECT   16   10   12                                                       
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0252436
HETATM    1  O1  UNL     1      -0.722  -2.108   0.247  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.082  -1.008   0.544  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.448   0.157   0.427  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.788   0.343   0.018  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.389  -0.348  -1.004  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.705  -0.122  -1.360  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.472   0.819  -0.692  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.883   1.525   0.340  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.581   1.285   0.674  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.423  -1.190   0.953  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.507  -0.509   0.350  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.785  -0.740   0.804  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.834  -0.078   0.218  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.629   0.796  -0.798  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.398   1.035  -1.255  1.00  0.00           C  
HETATM   16 CL1  UNL     1       3.177   2.184  -2.583  1.00  0.00          CL  
HETATM   17  C12 UNL     1       2.328   0.388  -0.687  1.00  0.00           C  
HETATM   18  H1  UNL     1      -0.813  -2.853   0.910  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.821  -1.089  -1.546  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.189  -0.661  -2.164  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.498   1.004  -0.960  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.492   2.261   0.857  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.129   1.850   1.491  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.626  -1.850   1.728  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.957  -1.430   1.608  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.840  -0.260   0.576  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.344   0.599  -1.076  1.00  0.00           H  
CONECT    1    2   18
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   23
CONECT   10   11   24
CONECT   11   12   12   17
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   16   17   17
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4PU30 CPD	MeSH
N-(2-chloro-4-Pyridyl)-n'-phenylurea	MeSH

Chemical Formula

C₁₂H₁₀ClN₃O

Average Molecular Weight

247.68

Monoisotopic Molecular Weight

247.051239664

IUPAC Name

N-(2-chloropyridin-4-yl)-N'-phenylcarbamimidic acid

Traditional Name

forchlorfenuron

CAS Registry Number

Not Available

SMILES

OC(NC1=CC(Cl)=NC=C1)=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)

InChI Key

GPXLRLUVLMHHIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

2-halopyridines

Alternative Parents

Substituents

2-halopyridine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Isourea
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

ureas (CHEBI:81861 )
Pesticides (C18604 )
a small molecule (CPD-5481 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Process

Naturally occurring process

Biological process

Biochemical pathway

Protein pathway

Proteasome (HMDB: HMDB0252436)

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	1.72	ALOGPS
logP	3.35	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.52 m³·mol⁻¹	ChemAxon
Polarizability	24.51 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]+	149.123	30932474
DeepCCS	[M-H]-	146.727	30932474
DeepCCS	[M-2H]-	179.857	30932474
DeepCCS	[M+Na]+	155.118	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	150.3	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	153.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Forchlorfenuron	OC(NC1=CC(Cl)=NC=C1)=NC1=CC=CC=C1	3384.2	Standard polar	33892256
Forchlorfenuron	OC(NC1=CC(Cl)=NC=C1)=NC1=CC=CC=C1	2362.1	Standard non polar	33892256
Forchlorfenuron	OC(NC1=CC(Cl)=NC=C1)=NC1=CC=CC=C1	2483.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Forchlorfenuron,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC=C1)N(C1=CC=NC(Cl)=C1)[Si](C)(C)C	2155.7	Semi standard non polar	33892256
Forchlorfenuron,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC=C1)N(C1=CC=NC(Cl)=C1)[Si](C)(C)C	2219.5	Standard non polar	33892256
Forchlorfenuron,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC=C1)N(C1=CC=NC(Cl)=C1)[Si](C)(C)C	2852.2	Standard polar	33892256
Forchlorfenuron,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(C1=CC=NC(Cl)=C1)[Si](C)(C)C(C)(C)C	2555.5	Semi standard non polar	33892256
Forchlorfenuron,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(C1=CC=NC(Cl)=C1)[Si](C)(C)C(C)(C)C	2592.0	Standard non polar	33892256
Forchlorfenuron,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1)N(C1=CC=NC(Cl)=C1)[Si](C)(C)C(C)(C)C	2981.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Forchlorfenuron GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9610000000-5ce233028b40c64c7fff	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forchlorfenuron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forchlorfenuron GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forchlorfenuron GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forchlorfenuron GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forchlorfenuron GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 75V, Negative-QTOF	splash10-002f-9600000000-13be49d5b633921b1fda	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 60V, Negative-QTOF	splash10-004i-3900000000-57f1e2603a09cee657ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 15V, Positive-QTOF	splash10-002b-0890000000-7c8052fd559ce9727363	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 75V, Negative-QTOF	splash10-002f-9500000000-69bb447e6cf7b3115452	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 30V, Negative-QTOF	splash10-004i-0900000000-61a74eea8f635498b04f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 15V, Negative-QTOF	splash10-004i-0900000000-8c6a3a6ef304b2c739f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 90V, Negative-QTOF	splash10-0006-9100000000-b1e8c442f9b5a7a09d51	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 30V, Positive-QTOF	splash10-004i-0910000000-8b20c496fede4ac50270	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 75V, Positive-QTOF	splash10-03fr-0900000000-757577a758c5c8f2836e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 90V, Positive-QTOF	splash10-03di-2900000000-d71d111301f3ada0e3b0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 30V, Positive-QTOF	splash10-004i-0900000000-c5d5526d1aa529fec283	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 15V, Positive-QTOF	splash10-004j-0960000000-2b2c95387d5365937b51	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 45V, Positive-QTOF	splash10-004i-0900000000-138d6518a3ae32059f69	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 60V, Positive-QTOF	splash10-004i-0900000000-ea43fc9cf72c6dbee3d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 45V, Negative-QTOF	splash10-004i-1900000000-ffe61c4c5661b7ab1260	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 60V, Negative-QTOF	splash10-004l-5900000000-d1712948ad38c0b961f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 30V, Negative-QTOF	splash10-004i-0900000000-6f610cb43dba18008eba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 45V, Negative-QTOF	splash10-004i-1900000000-67c855095ef2767f49e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Forchlorfenuron 120V, Negative-QTOF	splash10-0006-9000000000-ee9412ed2b660a3b5a54	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forchlorfenuron 10V, Positive-QTOF	splash10-0005-5390000000-bb02d0684bc145ede1d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forchlorfenuron 20V, Positive-QTOF	splash10-0006-9720000000-ab4cbf6845e23a94e56b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forchlorfenuron 40V, Positive-QTOF	splash10-00kf-9200000000-728ccb2fd5d5eee50ec6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forchlorfenuron 10V, Negative-QTOF	splash10-002e-5890000000-7af3399ad018c9fae893	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forchlorfenuron 20V, Negative-QTOF	splash10-002f-5930000000-9e6368373ba8cd9a8936	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forchlorfenuron 40V, Negative-QTOF	splash10-0006-9300000000-e31af3bb97b731bdeaf4	2016-08-03	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

84301

KEGG Compound ID

C18604

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Forchlorfenuron

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1080861

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 Forchlorfenuron (HMDB0252436)

MOL for HMDB0252436 (Forchlorfenuron)

3D MOL for HMDB0252436 (Forchlorfenuron)

3D SDF for HMDB0252436 (Forchlorfenuron)

3D-SDF for HMDB0252436 (Forchlorfenuron)

PDB for HMDB0252436 (Forchlorfenuron)

3D PDB for HMDB0252436 (Forchlorfenuron)

SMILES for HMDB0252436 (Forchlorfenuron)

INCHI for HMDB0252436 (Forchlorfenuron)

Structure for HMDB0252436 (Forchlorfenuron)

3D Structure for HMDB0252436 (Forchlorfenuron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra