ContaminantDB: Flumiclorac-pentyl

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (12)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:51 UTC

Update Date

2026-04-03 01:10:36 UTC

Accession Number

CHEM002807

Identification

Common Name

Flumiclorac-pentyl

Class

Small Molecule

Description

Flumiclorac-pentyl is a post-emergence herbicide used against broad-leaved weeds in soybeans and maize

Contaminant Sources

FooDB Chemicals
My Exposome Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Amine
Ester
Ether
Food Toxin
Herbicide
Metabolite
Organic Compound
Organochloride
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
S-23031	Kegg
Flumiclorac pentyl	HMDB
Flumiclorac-pentyl, ansi, bsi	HMDB
Resource	HMDB
S 23031	HMDB
Sumiverde	HMDB
V 23031	HMDB

Chemical Formula

C₂₁H₂₃ClFNO₅

Average Molecular Mass

423.862 g/mol

Monoisotopic Mass

423.125 g/mol

CAS Registry Number

87546-18-7

IUPAC Name

pentyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy]acetate

Traditional Name

flumiclorac pentyl

SMILES

CCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O

InChI Identifier

InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3

InChI Key

IRECWLYBCAZIJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Phenylpyrrolines

Direct Parent

Phenylpyrrolines

Alternative Parents

Substituents

Phenoxyacetate
1-phenylpyrroline
Isoindolone
Isoindole or derivatives
Isoindole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Chlorobenzene
Fluorobenzene
Maleimide
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Aryl fluoride
Carboxylic acid imide, n-substituted
Benzenoid
Carboxylic acid imide
Dicarboximide
Pyrrole
Lactam
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Ether
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organofluoride
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pyrroline (CHEBI:5104 )

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	90°C
Boiling Point	Not Available
Solubility	0.000189 mg/mL at 25°C

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	4.3	ALOGPS
logP	4.44	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.95 m³·mol⁻¹	ChemAxon
Polarizability	43.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-9023000000-34b6a57ff577085074d6	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-5164900000-b331772c0377ac6d1992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9032000000-72706f31d494ed0d71a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kou-9070000000-9e71216c214e776a112f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-6339700000-7e8707576e9590d941d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-2495000000-f9c85cf3788669cb15f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3391000000-f21a11549c997e426b61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dj-4063900000-1f17f4ff004245c65805	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000g-1049100000-421f8673fbc4c4027346	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9352000000-8690dbae315a02345d41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1011900000-c0049c84cc506125accb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-3098200000-00aefc6e80fd1064f84e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1390000000-4b8600aac0129bd6fe9e	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

This is a man-made compound that is used as a pesticide.

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

HMDB0034860

FooDB ID

FDB013430

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

391348

ChEBI ID

Not Available

PubChem Compound ID

443048

Kegg Compound ID

C10990

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

Flumiclorac-pentyl (CHEM002807)

Structure for CHEM002807: Flumiclorac-pentyl