Identification
- Generic Name
- Ethyl Dihydrogen Diphosphate
- DrugBank Accession Number
- DB01798
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Ethyl Dihydrogen Diphosphate (DB01798)
- Weight
- Average: 206.0282
Monoisotopic: 205.974525634 - Chemical Formula
- C2H8O7P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
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
- External Links
- 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
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
Property Value Source Water Solubility 13.0 mg/mL ALOGPS logP -0.3 ALOGPS logP -0.71 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 34.76 m3·mol-1 Chemaxon Polarizability 14.35 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6002 Blood Brain Barrier + 0.9133 Caco-2 permeable - 0.7232 P-glycoprotein substrate Non-substrate 0.7172 P-glycoprotein inhibitor I Non-inhibitor 0.9175 P-glycoprotein inhibitor II Non-inhibitor 0.9642 Renal organic cation transporter Non-inhibitor 0.9512 CYP450 2C9 substrate Non-substrate 0.7962 CYP450 2D6 substrate Non-substrate 0.8524 CYP450 3A4 substrate Non-substrate 0.7007 CYP450 1A2 substrate Non-inhibitor 0.9271 CYP450 2C9 inhibitor Non-inhibitor 0.8858 CYP450 2D6 inhibitor Non-inhibitor 0.9173 CYP450 2C19 inhibitor Non-inhibitor 0.882 CYP450 3A4 inhibitor Non-inhibitor 0.9718 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9657 Ames test Non AMES toxic 0.7765 Carcinogenicity Carcinogens 0.5602 Biodegradation Not ready biodegradable 0.5791 Rat acute toxicity 2.3947 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9224 hERG inhibition (predictor II) Non-inhibitor 0.94
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52