Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Ethyl dihydrogen phosphate
- DrugBank Accession Number
- DB03822
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Ethyl dihydrogen phosphate (DB03822)
- Weight
- Average: 126.0483
Monoisotopic: 126.008195224 - Chemical Formula
- C2H7O4P
- Synonyms
- Monoethyl acid phosphate
- Monoethyl phosphate
- O-Ethyl dihydrogen phosphate
- Phosphoric acid monoethyl ester
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ACholinesterase inhibitorHumans UParathion hydrolase Not Available Flavobacterium sp. (strain ATCC 27551) - 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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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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Monoalkyl phosphates
- Alternative Parents
- Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- monoalkyl phosphate (CHEBI:42383)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BMH1WT204A
- CAS number
- 1623-14-9
- InChI Key
- ZJXZSIYSNXKHEA-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
- IUPAC Name
- ethoxyphosphonic acid
- SMILES
- CCOP(O)(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0012228
- PubChem Compound
- 74190
- PubChem Substance
- 46508637
- ChemSpider
- 66799
- ChEBI
- 42383
- ZINC
- ZINC000005575803
- PDBe Ligand
- EFS
- PDB Entries
- 1p6b / 1xlv / 2wsl / 3cak / 5hf6 / 5hf8
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
Property Value Source Water Solubility 29.0 mg/mL ALOGPS logP -0.27 ALOGPS logP -0.29 Chemaxon logS -0.64 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 23.88 m3·mol-1 Chemaxon Polarizability 9.82 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 + 0.701 Blood Brain Barrier + 0.907 Caco-2 permeable - 0.6777 P-glycoprotein substrate Non-substrate 0.7351 P-glycoprotein inhibitor I Non-inhibitor 0.9305 P-glycoprotein inhibitor II Non-inhibitor 0.9694 Renal organic cation transporter Non-inhibitor 0.9439 CYP450 2C9 substrate Non-substrate 0.7929 CYP450 2D6 substrate Non-substrate 0.8553 CYP450 3A4 substrate Non-substrate 0.6873 CYP450 1A2 substrate Non-inhibitor 0.9297 CYP450 2C9 inhibitor Non-inhibitor 0.8874 CYP450 2D6 inhibitor Non-inhibitor 0.9265 CYP450 2C19 inhibitor Non-inhibitor 0.8892 CYP450 3A4 inhibitor Non-inhibitor 0.9661 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9518 Ames test Non AMES toxic 0.7867 Carcinogenicity Carcinogens 0.595 Biodegradation Not ready biodegradable 0.6731 Rat acute toxicity 1.9276 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9323 hERG inhibition (predictor II) Non-inhibitor 0.9312
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9100000000-1724a6492450cb47d31f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-ad01995c7e4c4edc0723 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-b8e4560936434081a02d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-2c0e23e32e082d7e1719 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9000000000-c816140a53c9cc3e6bf3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-4ce83d0afbb50b3123c0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-54aaa46e4413077b5182 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.1461861 predictedDarkChem Lite v0.1.0 [M-H]- 122.054924 predictedDeepCCS 1.0 (2019) [M+H]+ 124.852905 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.0236 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters
- Specific Function
- acetylcholinesterase activity
- Gene Name
- BCHE
- Uniprot ID
- P06276
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Flavobacterium sp. (strain ATCC 27551)
- Pharmacological action
- Unknown
- General Function
- Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate (By similarity).
- Specific Function
- aryldialkylphosphatase activity
- Gene Name
- opd
- Uniprot ID
- P0A433
- Uniprot Name
- Parathion hydrolase
- Molecular Weight
- 39003.24 Da
References
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Ligand
- General Function
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters
- Specific Function
- acetylcholinesterase activity
- Gene Name
- BCHE
- Uniprot ID
- P06276
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
References
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22