3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid
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Identification
- Generic Name
- 3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid
- DrugBank Accession Number
- DB04317
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 234.959
Monoisotopic: 233.925165196 - Chemical Formula
- C4H5Cl2O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphoenolpyruvate carboxylase Not Available Escherichia coli (strain K12) - 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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphonic acids and derivatives
- Sub Class
- Organic phosphonic acids
- Direct Parent
- Organic phosphonic acids
- Alternative Parents
- Vinylogous halides / Ketene acetals / Vinyl chlorides / Monocarboxylic acids and derivatives / Chloroalkenes / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organochlorides / Organic oxides show 2 more
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chloroalkene / Haloalkene / Hydrocarbon derivative / Ketene acetal or derivatives / Monocarboxylic acid or derivatives / Organic oxide show 10 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IBGSKYLUHGAGLB-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
- IUPAC Name
- 3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid
- SMILES
- OC(=O)C(CP(O)(O)=O)=C(Cl)Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 367584
- PubChem Substance
- 46508547
- ChemSpider
- 326324
- ZINC
- ZINC000001625170
- PDBe Ligand
- DCO
- PDB Entries
- 1jqn
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 5.36 mg/mL ALOGPS logP -0.53 ALOGPS logP -0.21 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.71 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 52.86 m3·mol-1 Chemaxon Polarizability 16.73 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 + 0.5236 Blood Brain Barrier + 0.8766 Caco-2 permeable - 0.6832 P-glycoprotein substrate Non-substrate 0.7663 P-glycoprotein inhibitor I Non-inhibitor 0.9487 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9549 CYP450 2C9 substrate Non-substrate 0.8232 CYP450 2D6 substrate Non-substrate 0.8453 CYP450 3A4 substrate Non-substrate 0.6025 CYP450 1A2 substrate Non-inhibitor 0.8456 CYP450 2C9 inhibitor Non-inhibitor 0.8535 CYP450 2D6 inhibitor Non-inhibitor 0.8572 CYP450 2C19 inhibitor Non-inhibitor 0.8031 CYP450 3A4 inhibitor Non-inhibitor 0.9121 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9784 Ames test Non AMES toxic 0.7191 Carcinogenicity Non-carcinogens 0.5567 Biodegradation Not ready biodegradable 0.6942 Rat acute toxicity 2.8367 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9393 hERG inhibition (predictor II) Non-inhibitor 0.9348
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001l-9530000000-dee8ae49a44672af5c98 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0090000000-b599acdf4d6e0b43ccdf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-31bf8b0130a344e77bf0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-2290000000-0f366ec8e1bd84513ce7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9400000000-c08ec6c54e1ba8b605fe Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-98f88aeab804de9ac50a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9010000000-4249896c98145ac49576 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]- 134.93336 predictedDeepCCS 1.0 (2019) [M+H]+ 137.32893 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.58336 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhosphoenolpyruvate carboxylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Phosphoenolpyruvate carboxylase activity
- Specific Function
- Forms oxaloacetate, a four-carbon dicarboxylic acid source for the tricarboxylic acid cycle.
- Gene Name
- ppc
- Uniprot ID
- P00864
- Uniprot Name
- Phosphoenolpyruvate carboxylase
- Molecular Weight
- 99061.63 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52