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Ethyl Dihydrogen Diphosphate

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Overview

Structure
DrugBank ID
DB01798
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Ethyl Dihydrogen Diphosphate
DrugBank Accession Number
DB01798
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 206.0282
Monoisotopic: 205.974525634
Chemical Formula
C2H8O7P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organic oxoanionic compounds
Sub Class
Organic pyrophosphates
Direct Parent
Organic pyrophosphates
Alternative Parents
Monoalkyl phosphates / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organooxygen compound / Phosphoric acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OJDJHGIXNZPZFD-UHFFFAOYSA-N
InChI
InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
IUPAC Name
{[ethoxy(hydroxy)phosphoryl]oxy}phosphonic acid
SMILES
CCO[P@](O)(=O)OP(O)(O)=O

References

General References
Not Available
PubChem Compound
448674
PubChem Substance
46508695
ChemSpider
395402
ZINC
ZINC000012501104
PDBe Ligand
P22
PDB Entries
1t9b / 1t9c / 1t9d / 1ybh / 1yhy / 1yhz / 1yi0 / 1yi1

Clinical Trials

Clinical Trials
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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 Solubility13.0 mg/mLALOGPS
logP-0.3ALOGPS
logP-0.71Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.78Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.29 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity34.76 m3·mol-1Chemaxon
Polarizability14.35 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6002
Blood Brain Barrier+0.9133
Caco-2 permeable-0.7232
P-glycoprotein substrateNon-substrate0.7172
P-glycoprotein inhibitor INon-inhibitor0.9175
P-glycoprotein inhibitor IINon-inhibitor0.9642
Renal organic cation transporterNon-inhibitor0.9512
CYP450 2C9 substrateNon-substrate0.7962
CYP450 2D6 substrateNon-substrate0.8524
CYP450 3A4 substrateNon-substrate0.7007
CYP450 1A2 substrateNon-inhibitor0.9271
CYP450 2C9 inhibitorNon-inhibitor0.8858
CYP450 2D6 inhibitorNon-inhibitor0.9173
CYP450 2C19 inhibitorNon-inhibitor0.882
CYP450 3A4 inhibitorNon-inhibitor0.9718
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9657
Ames testNon AMES toxic0.7765
CarcinogenicityCarcinogens 0.5602
BiodegradationNot ready biodegradable0.5791
Rat acute toxicity2.3947 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9224
hERG inhibition (predictor II)Non-inhibitor0.94
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-MSsplash10-002b-9800000000-930d202f3990b65b5a56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-2f38147a793d21a208da
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-7bf27178f33e9768879c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-35cf6485d8dd2d80579e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-7900000000-b433312977f3195d75c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pk-9100000000-c8b7ebc8381c7a03302a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-4900000000-01b68d0848059dc4b217
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.625206
predicted
DeepCCS 1.0 (2019)
[M+H]+127.46521
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.55112
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52