ContaminantDB: Diisopropylfluorophosphate

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Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:30:45 UTC

Update Date

2016-11-09 01:09:15 UTC

Accession Number

CHEM003962

Identification

Common Name

Diisopropylfluorophosphate

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
DFP	ChEBI
Diisopropoxyphosphoryl fluoride	ChEBI
Diisopropyl fluorophosphonate	ChEBI
Diisopropyl phosphofluoridate	ChEBI
Diisopropyl phosphorofluoridate	ChEBI
Diisopropylfluorophosphate	ChEBI
Diisopropylfluorophosphoric acid ester	ChEBI
Diisopropylphosphorofluoridate	ChEBI
Fluorodiisopropyl phosphate	ChEBI
Isofluorphate	ChEBI
Isoflurophosphate	ChEBI
Isopropyl fluophosphate	ChEBI
Isopropyl phosphorofluoridate	ChEBI
Neoglaucit	ChEBI
O,O'-diisopropyl phosphoryl fluoride	ChEBI
Diisopropyl fluorophosphate	Kegg
Fluostigmine	Kegg
Floropryl	Kegg
Diisopropyl fluorophosphonic acid	Generator
Diisopropyl phosphofluoridic acid	Generator
Diisopropyl phosphorofluoridic acid	Generator
Diisopropylfluorophosphoric acid	Generator
Diisopropylfluorophosphate ester	Generator
Diisopropylphosphorofluoridic acid	Generator
Fluorodiisopropyl phosphoric acid	Generator
Isofluorphic acid	Generator
Isoflurophosphoric acid	Generator
Isopropyl fluophosphoric acid	Generator
Isopropyl phosphorofluoridic acid	Generator
Diisopropyl fluorophosphoric acid	Generator
Isoflurophic acid	Generator
Diflupyl	HMDB
Diflurophate	HMDB
Di isopropylphosphorofluoridate	HMDB
Merck brand OF isoflurophate	HMDB
Diisopropylphosphofluoridate	HMDB
Fluorostigmine	HMDB
Di-isopropylphosphorofluoridate	HMDB
Dyflos	HMDB
Bis(1-methylethyl) phosphorofluoridate	HMDB
Isoflurophate	ChEBI

Chemical Formula

C₆H₁₄FO₃P

Average Molecular Mass

184.146 g/mol

Monoisotopic Mass

184.066 g/mol

CAS Registry Number

55-91-4

IUPAC Name

bis(propan-2-yl) fluorophosphonate

Traditional Name

isoflurophate

SMILES

CC(C)OP(F)(=O)OC(C)C

InChI Identifier

InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3

InChI Key

MUCZHBLJLSDCSD-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phosphate esters

Alternative Parents

Substituents

Phosphoric acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dialkyl phosphate (CHEBI:17941 )
a small molecule (DIISOPROPYL-FLUOROPHOSPHATE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.78 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.76	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.89 m³·mol⁻¹	ChemAxon
Polarizability	16.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5900000000-a89a631cb99168cf7ba0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-5e57a55b5606aff19a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-f3d7a1b314068a05a458	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4900000000-6b6d965cf006e47449f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-8dbbf0233439055f133a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0759-1900000000-7937b3536f2dc54c0c29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9200000000-1d33f0f21ddbdd2b7c0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4900000000-ede71f832a76c9c97c9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-6900000000-7cf48245983466f2c589	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-592d7b59484aa24b43c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-a2542f139983a30b4718	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-0900000000-da1ecfccef442de7cb49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-59f087ea748c7270dfbb	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB00677

HMDB ID

HMDB0014815

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Diisopropylfluorophosphate (CHEM003962)

Structure for CHEM003962: Diisopropylfluorophosphate