Showing Compound Flusilazole (FDB019466)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:22 UTC

Update date

2019-11-26 03:17:31 UTC

Primary ID

FDB019466

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Flusilazole

Description

Flusilazole, 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 Number

85509-19-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole	ChEBI
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole, 9ci	HMDB
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole, 9CI	db_source
Bis(4-fluorophenyl)(methyl)(1H-1,2,4-triazol-1-ylmethyl)silane	ChEBI
Bis(4-fluorophenyl)methyl(1H-1,2,4-triazol-1-ylmethyl)silane	HMDB
Di(4-fluorophenyl)(1,2,4-triazole-2-ylmethyl)methylsilane	ChEBI
DPD 78710F	HMDB
DPX-H 6573	ChEBI
DPX-H6573	MeSH
DPX-N6573	HMDB

Showing 1 to 10 of 21 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	3.55	ALOGPS
logP	4.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.79 m³·mol⁻¹	ChemAxon
Polarizability	29.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H15F2N3Si

IUPAC name

1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole

InChI Identifier

InChI=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 Key

FQKUGOMFVDPBIZ-UHFFFAOYSA-N

Isomeric SMILES

C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

Average Molecular Weight

315.3927

Monoisotopic Molecular Weight

315.100330438

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Fluorobenzenes

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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

monofluorobenzenes (CHEBI:81922 )
triazoles (CHEBI:81922 )
organosilicon compound (CHEBI:81922 )
triazole fungicide (CHEBI:81922 )
conazole fungicide (CHEBI:81922 )
Conazole fungicides (C18733 )

Ontology

Physiological effect

Health effect:

Health condition:

Nervous system disorders:

Lethargy

Skin and subcutaneous tissue disorders:

Erythema

Observation:

Investigations:

Weight loss

Disposition

Route of exposure:

Enteral:

Ingestion

Poaceae

Role

Environmental role:

Environmental contaminant

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	3.70	BIOBYTE (1995)
Experimental pKa	2.5
Experimental Water Solubility	pH 7.2]
Isoelectric point	Not Available
Mass Composition	C 60.93%; H 4.79%; F 12.05%; N 13.32%; Si 8.90%	DFC
Melting Point	Mp 48° (53°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Flusilazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-6391000000-58c1e40b04652354bd03	Spectrum
Predicted GC-MS	Flusilazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0490000000-39d80056f5db16499038	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0009000000-6135bc6e7ced4303f456	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0529000000-df5063029854eddf396d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0910000000-f2274dc3b6feafc0a19e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-1910000000-649605add9fd017a67e4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-2910000000-998d977eff70b1cf5daa	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-2900000000-103686e32036e4f84a18	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0009000000-2bcfbd100d5e2c03175c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0529000000-3bbbaf24136b844bab3b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0920000000-5b2e4b165d17b68e5208	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-1910000000-06f090edc3dc944e0275	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-1900000000-3c34df4678b578a8514e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-2900000000-1ceecf7fd640b437d233	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0490000000-5bdaad1984c34ceca424	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0910000000-edfedfade39c4a6cbf06	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-1900000000-9b251412d01db4c3c840	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0490000000-23eee096c8ba17c6a267	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0490000000-6b565d465a1fac37a227	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-1609000000-da4e6e3286e88abb3117	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-e6fa033b873ebff0824b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03gi-4191000000-b3b103d45f4b84758649	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3090000000-e054a41213455b411a9b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4039000000-b86387acedc82eb51f52	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-9017000000-175911b2630f2304a3e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7k-9030000000-91507d1d26eb92fcd9e9	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39815

CRC / DFC (Dictionary of Food Compounds) ID

LZG61-E:LZG61-E

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Flusilazole (FDB019466)

Structure for FDB019466 (Flusilazole)