Record Information
Version1.0
Creation date2010-04-08 22:14:22 UTC
Update date2019-11-26 03:17:31 UTC
Primary IDFDB019466
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFlusilazole
DescriptionFlusilazole, also known as DPX-H 6573 or nustar, belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Flusilazole has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make flusilazole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Flusilazole.
CAS Number85509-19-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0043 g/LALOGPS
logP3.55ALOGPS
logP4.68ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)2.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity89.79 m³·mol⁻¹ChemAxon
Polarizability29.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H15F2N3Si
IUPAC name1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole
InChI IdentifierInChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
InChI KeyFQKUGOMFVDPBIZ-UHFFFAOYSA-N
Isomeric SMILESC[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
Average Molecular Weight315.3927
Monoisotopic Molecular Weight315.100330438
Classification
Description Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentFluorobenzenes
Alternative Parents
Substituents
  • Fluorobenzene
  • Alkylarylsilane
  • Aryl fluoride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azacycle
  • Organic metalloid salt
  • Organoheterocyclic compound
  • Alkylsilane
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organosilicon compound
  • Organic salt
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Role

Environmental role:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFlusilazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-6391000000-58c1e40b04652354bd03Spectrum
Predicted GC-MSFlusilazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0490000000-39d80056f5db164990382017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0009000000-6135bc6e7ced4303f4562017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0529000000-df5063029854eddf396d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0910000000-f2274dc3b6feafc0a19e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-1910000000-649605add9fd017a67e42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-2910000000-998d977eff70b1cf5daa2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-2900000000-103686e32036e4f84a182017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0009000000-2bcfbd100d5e2c03175c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0529000000-3bbbaf24136b844bab3b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0920000000-5b2e4b165d17b68e52082017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-1910000000-06f090edc3dc944e02752017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-1900000000-3c34df4678b578a8514e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-2900000000-1ceecf7fd640b437d2332017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0490000000-5bdaad1984c34ceca4242017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-0910000000-edfedfade39c4a6cbf062017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-1900000000-9b251412d01db4c3c8402017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0490000000-23eee096c8ba17c6a2672017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0490000000-6b565d465a1fac37a2272017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-1609000000-da4e6e3286e88abb31172017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-e6fa033b873ebff0824b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03gi-4191000000-b3b103d45f4b847586492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3090000000-e054a41213455b411a9b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4039000000-b86387acedc82eb51f522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-9017000000-175911b2630f2304a3e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7k-9030000000-91507d1d26eb92fcd9e92016-08-03View Spectrum
NMRNot Available
ChemSpider ID66326
ChEMBL IDCHEMBL1900522
KEGG Compound IDC18733
Pubchem Compound ID73675
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39815
CRC / DFC (Dictionary of Food Compounds) IDLZG61-E:LZG61-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference