Record Information
Version1.0
Creation date2010-04-08 22:10:42 UTC
Update date2015-07-20 22:59:02 UTC
Primary IDFDB013420
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFlumioxazin
DescriptionFlumioxazin, also known as S-53482 or sumisoya, belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review a significant number of articles have been published on Flumioxazin.
CAS Number103361-09-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP1.49ALOGPS
logP1.48ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)1.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89.82 m³·mol⁻¹ChemAxon
Polarizability35.26 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H15FN2O4
IUPAC name2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione
InChI IdentifierInChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
InChI KeyFOUWCSDKDDHKQP-UHFFFAOYSA-N
Isomeric SMILESFC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2
Average Molecular Weight354.3318
Monoisotopic Molecular Weight354.101585183
Classification
Description Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassBenzoxazinones
Direct ParentBenzoxazinones
Alternative Parents
Substituents
  • Benzoxazinone
  • Isoindolone
  • Benzomorpholine
  • Isoindole or derivatives
  • Isoindole
  • Maleimide
  • Alkyl aryl ether
  • Benzenoid
  • Oxazinane
  • Carboxylic acid imide, n-substituted
  • Aryl fluoride
  • Aryl halide
  • Carboxylic acid imide
  • Dicarboximide
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Carboxamide group
  • Lactam
  • Acetylide
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Ether
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Biological role:

Environmental role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFlumioxazin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-2229000000-32c923cc633219172e19Spectrum
Predicted GC-MSFlumioxazin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFlumioxazin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0009000000-26962ff1f0644b52b12b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0139000000-93276620179efce4b5e72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-002b-0492000000-49b95b5bc48666c9c2282017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-054k-1790000000-717403caa055caeacff62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-056s-2950000000-02b76ac5ce474ced3c252017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004j-2920000000-68313614e41e1a80d6212017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-056s-2950000000-0fea113b9a51b882b9f12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-002b-0493000000-7857f40b5ab219cbe59c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-0029000000-9e51cb66088cbb284ef22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-054k-1790000000-347bf9226aaccd9e8ef42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0a4i-0009000000-73230d0372d846edb6102021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-8cb9abb7e0166e49492d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0019000000-c2694aa73d4fea59fe8c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-052b-0970000000-82617b5b2416cb07c2af2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0571-0389000000-68f3b4114e09544e41772021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0571-0389000000-81b9a8afc74ebf0f2a5a2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-41dafd7e5a62dfd4c4a62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-c77a6a61460302faadec2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi3-9052000000-8c9da79be6f8c4266e632016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-b5d8e7788e2b600ac5172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2209000000-c8f318a2ae67ec9aceb62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-28e167ab494cbd5133822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-fe9f13447119f2379d382021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-fe3f7691feea3509d5562021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-4269000000-a4dae5a303f9418130f22021-09-24View Spectrum
NMRNot Available
ChemSpider ID83443
ChEMBL IDCHEMBL2133606
KEGG Compound IDC11035
Pubchem Compound ID92425
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34854
CRC / DFC (Dictionary of Food Compounds) IDHYM94-V:HYM94-V
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