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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:21:22 UTC
Update Date2022-03-07 02:55:11 UTC
HMDB IDHMDB0037112
Secondary Accession Numbers
  • HMDB37112
Metabolite Identification
Common NameAcifluorfen
DescriptionAcifluorfen, also known as blazer, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on Acifluorfen.
Structure
Data?1563862978
Synonyms
ValueSource
2-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acidChEBI
5-(2-Chloro-alpha,alpha,alpha-trifluoro-p-tolyloxy)-2-nitrobenzoic acidChEBI
AcifluorfeneChEBI
BlazerChEBI
2-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoateGenerator
5-(2-Chloro-a,a,a-trifluoro-p-tolyloxy)-2-nitrobenzoateGenerator
5-(2-Chloro-a,a,a-trifluoro-p-tolyloxy)-2-nitrobenzoic acidGenerator
5-(2-Chloro-alpha,alpha,alpha-trifluoro-p-tolyloxy)-2-nitrobenzoateGenerator
5-(2-Chloro-α,α,α-trifluoro-p-tolyloxy)-2-nitrobenzoateGenerator
5-(2-Chloro-α,α,α-trifluoro-p-tolyloxy)-2-nitrobenzoic acidGenerator
(Sodium salt) scifluorfenHMDB
5-(2-chloro-4-(Trifluoromethyl)phenoxy)-2-nitrobenzoateHMDB, MeSH
5-(2-chloro-4-(Trifluoromethyl)phenoxy)-2-nitrobenzoic acidHMDB
5-(2-chloro-4-Trifluoromethylphenoxy)-2-nitrobenzoic acidHMDB, MeSH
5-[2-chloro-4-(Trifluoromethyl)phenoxy]-2-nitrobenzoic acidHMDB
5-[2-chloro-4-(Trifluoromethyl)phenoxy]-2-nitrobenzoic acid, 9ciHMDB
ACJHMDB
C14H7CLF3NO5HMDB
CarbofluorfenHMDB
ScifluorfenHMDB, MeSH
TackleHMDB
Tackle 25HMDB
Acifluorfen, calcium saltMeSH, HMDB
Acifluorfen, potassium saltMeSH, HMDB
Acifluorfen, sodium saltMeSH, HMDB
Chemical FormulaC14H7ClF3NO5
Average Molecular Weight361.657
Monoisotopic Molecular Weight360.996484661
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Traditional Nameacifluorfen
CAS Registry Number50594-66-6
SMILES
OC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
InChI KeyNUFNQYOELLVIPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Nitrobenzoate
  • Diaryl ether
  • Trifluoromethylbenzene
  • Nitrobenzene
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Phenol ether
  • Nitroaromatic compound
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Allyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic oxoazanium
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.12 mg/mL at 25 °CNot Available
LogP3.70Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00085 g/LALOGPS
logP3.87ALOGPS
logP4.55ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)2.03ChemAxon
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.35 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.66 m³·mol⁻¹ChemAxon
Polarizability28.44 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+170.01630932474
DeepCCS[M-H]-167.65830932474
DeepCCS[M-2H]-200.54430932474
DeepCCS[M+Na]+176.10930932474
AllCCS[M+H]+171.232859911
AllCCS[M+H-H2O]+168.232859911
AllCCS[M+NH4]+174.032859911
AllCCS[M+Na]+174.832859911
AllCCS[M-H]-161.032859911
AllCCS[M+Na-2H]-159.632859911
AllCCS[M+HCOO]-158.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcifluorfenOC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O3525.9Standard polar33892256
AcifluorfenOC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O2259.9Standard non polar33892256
AcifluorfenOC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O2448.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acifluorfen,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(OC2=CC=C(C(F)(F)F)C=C2Cl)=CC=C1[N+](=O)[O-]2304.5Semi standard non polar33892256
Acifluorfen,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=CC=C(C(F)(F)F)C=C2Cl)=CC=C1[N+](=O)[O-]2534.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acifluorfen GC-MS (Non-derivatized) - 70eV, Positivesplash10-02t9-4195000000-5ddff76a68c7747e149c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acifluorfen GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9125100000-9ebf44d112da72167d462017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acifluorfen GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-7559000000-e737ad0bfc1539f2b0202014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , negative-QTOFsplash10-014i-0209000000-e0ae2e76a9ed3a665f912017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , negative-QTOFsplash10-0006-0920000000-45419e5ed3c77076fe282017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , negative-QTOFsplash10-0006-0910000000-e79c927ca121a27281052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , negative-QTOFsplash10-0006-0910000000-5d702697e77d71c956dc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , negative-QTOFsplash10-0006-0900000000-acce9cd35c0b6ecbfe722017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , negative-QTOFsplash10-0006-1900000000-0ac96d69a66a1c6b06ea2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , positive-QTOFsplash10-0006-0009000000-36cf1b8605b4060a67c92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , positive-QTOFsplash10-0fk9-0097000000-435191fe46a075001c022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , positive-QTOFsplash10-00di-0490000000-29ca940ce1fb7466f30e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , positive-QTOFsplash10-00fr-1960000000-72299fc4ced8b05681742017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , positive-QTOFsplash10-0059-1910000000-fb24acfb053c8e942e6b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen LC-ESI-QFT , positive-QTOFsplash10-0059-1900000000-d17eb40e209a756eee162017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen 75V, Negative-QTOFsplash10-001i-9200000000-fdcc9c404aade51c9c3b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen 90V, Negative-QTOFsplash10-001i-9100000000-5493b9bbfa79966127242021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen 30V, Negative-QTOFsplash10-0006-0901000000-f1b6ebc3d324dd5a439f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen 15V, Negative-QTOFsplash10-0a4i-0901000000-842b0991a0796f4f751a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen 45V, Negative-QTOFsplash10-003r-7900000000-66d44d1f03c0c607ac392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen 60V, Negative-QTOFsplash10-001i-9500000000-b66fd3edda53b4ad6b792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acifluorfen 75V, Positive-QTOFsplash10-0059-1910000000-b0b157c1a52c3acf641a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acifluorfen 10V, Positive-QTOFsplash10-03di-0009000000-4c75728bf5ffedddf98b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acifluorfen 20V, Positive-QTOFsplash10-03di-0009000000-245d7f49008a444c8c8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acifluorfen 40V, Positive-QTOFsplash10-000i-0912000000-eef3cbda79d3d86dc38b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acifluorfen 10V, Negative-QTOFsplash10-0a4i-0009000000-6d7bb98e0ea588c04fcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acifluorfen 20V, Negative-QTOFsplash10-0a4i-0009000000-47ab230a682c945458d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acifluorfen 40V, Negative-QTOFsplash10-02t9-0904000000-6e5ade73e3f6b27f7a112016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB07338
Phenol Explorer Compound IDNot Available
FooDB IDFDB016105
KNApSAcK IDNot Available
Chemspider ID40113
KEGG Compound IDNot Available
BioCyc IDACIFLUORFEN
BiGG IDNot Available
Wikipedia LinkAcifluorfen
METLIN IDNot Available
PubChem Compound44073
PDB IDACJ
ChEBI ID73172
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .