ContaminantDB: Forchlorfenuron

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (18)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:43 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003473

Identification

Common Name

Forchlorfenuron

Class

Small Molecule

Description

Forchlorfenuron is a diphenylurea-derivative cytokinin growth stimulating substance used as plant growth regulator (PGR) to enhance fruit set, size and increase yields. It is absorbed by most plant parts and acts synergistically with natural auxins to promote cell division and growth. It has been approved for use on kiwi fruit and grapes in the USA, and it has been associated with exploding watermelons in China. Forchlorfenuronis is commonly used in horticulture to stimulate the growth of kiwi fruit and grapes.

Contaminant Sources

STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Food Toxin
Organic Compound
Organochloride
Plant Growth Regulator
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₂H₁₀ClN₃O

Average Molecular Mass

247.680 g/mol

Monoisotopic Mass

247.051 g/mol

CAS Registry Number

68157-60-8

IUPAC Name

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

Traditional Name

forchlorfenuron

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoskeleton
Membrane
Membrane Fraction
Microtubule
Plasma Membrane
Tubulin

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Proteasome	Not Available	Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9610000000-5ce233028b40c64c7fff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-002f-9600000000-13be49d5b633921b1fda	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-3900000000-57f1e2603a09cee657ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-002b-0890000000-7c8052fd559ce9727363	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-002f-9500000000-69bb447e6cf7b3115452	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-0900000000-61a74eea8f635498b04f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-004i-0900000000-8c6a3a6ef304b2c739f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9100000000-b1e8c442f9b5a7a09d51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0910000000-8b20c496fede4ac50270	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03fr-0900000000-757577a758c5c8f2836e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-03di-2900000000-d71d111301f3ada0e3b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-c5d5526d1aa529fec283	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004j-0960000000-2b2c95387d5365937b51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004i-0900000000-138d6518a3ae32059f69	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-004i-0900000000-ea43fc9cf72c6dbee3d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-004i-1900000000-ffe61c4c5661b7ab1260	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004l-5900000000-d1712948ad38c0b961f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-0900000000-6f610cb43dba18008eba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-004i-1900000000-67c855095ef2767f49e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Negative	splash10-0006-9000000000-ee9412ed2b660a3b5a54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0005-5390000000-bb02d0684bc145ede1d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9720000000-ab4cbf6845e23a94e56b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9200000000-728ccb2fd5d5eee50ec6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002e-5890000000-7af3399ad018c9fae893	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-5930000000-9e6368373ba8cd9a8936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-e31af3bb97b731bdeaf4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Forchlorfenuron is a diphenylurea-derivative cytokinin growth stimulating substance used as plant growth regulator (PGR) to enhance fruit set, size and increase yields. Forchlorfenuronis is commonly used in horticulture to stimulate the growth of kiwi fruit and grapes.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0252436

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Forchlorfenuron

Chemspider ID

84301

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18604

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Forchlorfenuron (CHEM003473)

Structure for CHEM003473: Forchlorfenuron