ContaminantDB: Flumetralin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (22)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

CHEM003470

Identification

Common Name

Flumetralin

Class

Small Molecule

Description

Fludioxonil is used to control axillary bud (sucker) growth after the floral portion of tobacco plants have been topped. Its mode of action is through local systemic effect, contact action, and phytotoxic.

Contaminant Sources

My Exposome Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Industrial/Workplace Toxin
Organic Compound
Organochloride
Organofluoride
Plant Growth Regulator
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂ClF₄N₃O₄

Average Molecular Mass

421.731 g/mol

Monoisotopic Mass

421.045 g/mol

CAS Registry Number

62924-70-3

IUPAC Name

N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

Traditional Name

flumetralin

SMILES

CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

InChI Identifier

InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

InChI Key

PWNAWOCHVWERAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Dinitroaniline
Trifluoromethylbenzene
Nitrobenzene
Benzylamine
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Chlorobenzene
Fluorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl fluoride
Aryl halide
Organic nitro compound
C-nitro compound
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Amine
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82008 )
Pesticides (C18849 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

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	0.00011 g/L	ALOGPS
logP	5.13	ALOGPS
logP	5.67	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	33.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-9638300000-dcb2418cacbefa9ab384	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-2412afd55c7a1b2a9710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0001900000-6a07070d497204262a3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-2302900000-65e55768c9d834fadeb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-001c713d54b26aebf6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-05ce92278ed97dc8030f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bd-2174900000-a1c4ebd6d63e0961633e	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-1910000000-9618811927a19b2a876a	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

Fludioxonil is used to control axillary bud (sucker) growth after the floral portion of tobacco plants have been topped.

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

HMDB0252338

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

Not Available

Chemspider ID

56023

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18849

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Flumetralin (CHEM003470)

Structure for CHEM003470: Flumetralin