Flumiclorac-pentyl (CHEM002807)

Record Information
Version1.0
Creation Date2013-04-25 07:56:51 UTC
Update Date2026-08-21 18:52:40 UTC
Accession NumberCHEM002807
Identification
Common NameFlumiclorac-pentyl
ClassSmall 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
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
S-23031Kegg
Flumiclorac pentylHMDB
Flumiclorac-pentyl, ansi, bsiHMDB
ResourceHMDB
S 23031HMDB
SumiverdeHMDB
V 23031HMDB
Chemical FormulaC21H23ClFNO5
Average Molecular Mass423.862 g/mol
Monoisotopic Mass423.125 g/mol
CAS Registry Number87546-18-7
IUPAC Namepentyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy]acetate
Traditional Nameflumiclorac pentyl
SMILESCCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O
InChI IdentifierInChI=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 KeyIRECWLYBCAZIJM-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassPhenylpyrrolines
Direct ParentPhenylpyrrolines
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point90°C
Boiling PointNot Available
Solubility0.000189 mg/mL at 25°C
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP4.3ALOGPS
logP4.44ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.91 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity104.95 m³·mol⁻¹ChemAxon
Polarizability43.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034860
FooDB IDFDB013430
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID391348
ChEBI IDNot Available
PubChem Compound ID443048
Kegg Compound IDC10990
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.