Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB04687
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- DIMETHYL THIOPHOSPHATE
- DrugBank Accession Number
- DB04687
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for DIMETHYL THIOPHOSPHATE (DB04687)
- Weight
- Average: 142.114
Monoisotopic: 141.985351292 - Chemical Formula
- C2H7O3PS
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphotriesterase Not Available Agrobacterium 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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 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
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Thiophosphate diester
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6KM8HRE9WB
- CAS number
- Not Available
- InChI Key
- WWJJVKAEQGGYHJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
- IUPAC Name
- hydroxydimethoxy-lambda5-phosphanethione
- SMILES
- COP(O)(=S)OC
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0061735
- PubChem Compound
- 168140
- PubChem Substance
- 46507923
- ChemSpider
- 147078
- ZINC
- ZINC000016039348
- PDBe Ligand
- DZZ
- PDB Entries
- 2d2g
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 9.93 mg/mL ALOGPS logP 0.33 ALOGPS logP 0.63 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 2.86 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.69 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 31.61 m3·mol-1 Chemaxon Polarizability 11.84 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9101 Blood Brain Barrier + 0.9539 Caco-2 permeable - 0.5925 P-glycoprotein substrate Non-substrate 0.8902 P-glycoprotein inhibitor I Non-inhibitor 0.8909 P-glycoprotein inhibitor II Non-inhibitor 0.9924 Renal organic cation transporter Non-inhibitor 0.9571 CYP450 2C9 substrate Non-substrate 0.7452 CYP450 2D6 substrate Non-substrate 0.853 CYP450 3A4 substrate Non-substrate 0.671 CYP450 1A2 substrate Non-inhibitor 0.8572 CYP450 2C9 inhibitor Non-inhibitor 0.82 CYP450 2D6 inhibitor Non-inhibitor 0.9241 CYP450 2C19 inhibitor Non-inhibitor 0.7534 CYP450 3A4 inhibitor Non-inhibitor 0.8555 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9247 Ames test Non AMES toxic 0.9122 Carcinogenicity Carcinogens 0.7497 Biodegradation Not ready biodegradable 0.9618 Rat acute toxicity 2.1895 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9303 hERG inhibition (predictor II) Non-inhibitor 0.9298
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-ea7f05af44581bb3d600 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-f6f8ddda7e5641c0d531 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0229-0900000000-8e77ddcd9d108dc09dec Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-3ad305d3532605450d38 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2900000000-16fb69d468c6c7487746 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9300000000-accc5bf188aaa4da0326 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]- 121.2363143 predictedDarkChem Lite v0.1.0 [M-H]- 116.654816 predictedDeepCCS 1.0 (2019) [M+H]+ 119.487854 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.86981 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Agrobacterium tumefaciens
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- hydrolase activity, acting on ester bonds
- Gene Name
- opdA
- Uniprot ID
- Q93LD7
- Uniprot Name
- Phosphotriesterase
- Molecular Weight
- 41362.905 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52