Tmic
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Record Information
Version1.0
Creation Date2016-05-19 01:30:45 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003962
Identification
Common NameDiisopropylfluorophosphate
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • HMDB Contaminants - Urine
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
DFPChEBI
Diisopropoxyphosphoryl fluorideChEBI
Diisopropyl fluorophosphonateChEBI
Diisopropyl phosphofluoridateChEBI
Diisopropyl phosphorofluoridateChEBI
DiisopropylfluorophosphateChEBI
Diisopropylfluorophosphoric acid esterChEBI
DiisopropylphosphorofluoridateChEBI
Fluorodiisopropyl phosphateChEBI
IsofluorphateChEBI
IsoflurophosphateChEBI
Isopropyl fluophosphateChEBI
Isopropyl phosphorofluoridateChEBI
NeoglaucitChEBI
O,O'-diisopropyl phosphoryl fluorideChEBI
FluostigmineKegg
FloroprylKegg
Diisopropyl fluorophosphateKegg
Diisopropyl fluorophosphonic acidGenerator
Diisopropyl phosphofluoridic acidGenerator
Diisopropyl phosphorofluoridic acidGenerator
Diisopropylfluorophosphoric acidGenerator
Diisopropylfluorophosphate esterGenerator
Diisopropylphosphorofluoridic acidGenerator
Fluorodiisopropyl phosphoric acidGenerator
Isofluorphic acidGenerator
Isoflurophosphoric acidGenerator
Isopropyl fluophosphoric acidGenerator
Isopropyl phosphorofluoridic acidGenerator
Diisopropyl fluorophosphoric acidGenerator
Isoflurophic acidGenerator
DiflupylHMDB
DiflurophateHMDB
Di isopropylphosphorofluoridateHMDB
Merck brand OF isoflurophateHMDB
DiisopropylphosphofluoridateHMDB
FluorostigmineHMDB
Di-isopropylphosphorofluoridateHMDB
DyflosHMDB
Bis(1-methylethyl) phosphorofluoridateHMDB
IsoflurophateChEBI
Chemical FormulaC6H14FO3P
Average Molecular Mass184.146 g/mol
Monoisotopic Mass184.066 g/mol
CAS Registry Number55-91-4
IUPAC Namebis(propan-2-yl) fluorophosphonate
Traditional Nameisoflurophate
SMILESCC(C)OP(F)(=O)OC(C)C
InChI IdentifierInChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
InChI KeyMUCZHBLJLSDCSD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphate esters
Alternative Parents
Substituents
  • Phosphoric acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.78 g/LALOGPS
logP1.1ALOGPS
logP1.76ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.89 m³·mol⁻¹ChemAxon
Polarizability16.75 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0006-5900000000-a89a631cb99168cf7ba0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-5e57a55b5606aff19a9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-f3d7a1b314068a05a458View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-4900000000-6b6d965cf006e47449f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-8dbbf0233439055f133aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0759-1900000000-7937b3536f2dc54c0c29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9200000000-1d33f0f21ddbdd2b7c0fView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00677
HMDB IDHMDB0014815
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsoflurophate
Chemspider ID5723
ChEBI ID17941
PubChem Compound ID5936
Kegg Compound IDC00202
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available