O,O-DIETHYL HYDROGEN THIOPHOSPHATE

Identification

Name
O,O-DIETHYL HYDROGEN THIOPHOSPHATE
Accession Number
DB07674
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 170.167
Monoisotopic: 170.01665142
Chemical Formula
C4H11O3PS
InChI Key
PKUWKAXTAVNIJR-UHFFFAOYSA-N
InChI
InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
IUPAC Name
diethoxy(sulfanylidene)phosphinous acid
SMILES
CCOP(O)(=S)OCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphotriesteraseNot AvailableAgrobacterium tumefaciens
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB01460
KEGG Compound
C06607
PubChem Compound
655
PubChem Substance
99444145
ChemSpider
635
ChEBI
28006
ChEMBL
CHEMBL1232328
HET
DPJ
PDB Entries
2r1l / 2r1p / 3c86 / 4np7

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.06 mg/mLALOGPS
logP1.22ALOGPS
logP1.34ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.1 m3·mol-1ChemAxon
Polarizability15.97 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9749
Blood Brain Barrier+0.9167
Caco-2 permeable-0.5683
P-glycoprotein substrateNon-substrate0.8488
P-glycoprotein inhibitor INon-inhibitor0.795
P-glycoprotein inhibitor IINon-inhibitor0.9732
Renal organic cation transporterNon-inhibitor0.939
CYP450 2C9 substrateNon-substrate0.8122
CYP450 2D6 substrateNon-substrate0.8229
CYP450 3A4 substrateNon-substrate0.6878
CYP450 1A2 substrateNon-inhibitor0.8768
CYP450 2C9 inhibitorNon-inhibitor0.8002
CYP450 2D6 inhibitorNon-inhibitor0.9077
CYP450 2C19 inhibitorNon-inhibitor0.7871
CYP450 3A4 inhibitorNon-inhibitor0.8015
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.882
Ames testNon AMES toxic0.7836
CarcinogenicityCarcinogens 0.7529
BiodegradationNot ready biodegradable0.9597
Rat acute toxicity2.4532 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8776
hERG inhibition (predictor II)Non-inhibitor0.8919
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-014l-0900000000-4d60832ad8293c6ffada
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00kb-9400000000-4edb8f3e7564089a88f3
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-000t-9000000000-992c7d4759e33fca928d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-014i-0900000000-c8423ea1caef16b9a74e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0005-7900000000-eba2d541218620747842
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-0002-9000000000-ae31cece541b8a3affdd
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-0002-9000000000-1772cdb892c30908258d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-0002-9000000000-0a0320defdca903d57dd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-c8423ea1caef16b9a74e
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0005-7900000000-eba2d541218620747842
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-9000000000-ae31cece541b8a3affdd
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-9000000000-1772cdb892c30908258d
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-9000000000-0a0320defdca903d57dd
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as thiophosphate diesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly two R-groups are organyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic thiophosphoric acids and derivatives
Sub Class
Thiophosphoric acid esters
Direct Parent
Thiophosphate diesters
Alternative Parents
Organooxygen compounds / Hydrocarbon derivatives
Substituents
Thiophosphate diester / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organic thiophosphate (CHEBI:28006)

Targets

Kind
Protein
Organism
Agrobacterium tumefaciens
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
opdA
Uniprot ID
Q93LD7
Uniprot Name
Phosphotriesterase
Molecular Weight
41362.905 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on November 09, 2017 04:18