1,2-Dichloro-Propane
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Identification
- Generic Name
- 1,2-Dichloro-Propane
- DrugBank Accession Number
- DB01701
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 112.986
Monoisotopic: 111.984655606 - Chemical Formula
- C3H6Cl2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHaloalkane dehalogenase Not Available Pseudomonas paucimobilis - 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 organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Organochlorides
- Sub Class
- Not Available
- Direct Parent
- Organochlorides
- Alternative Parents
- Hydrocarbon derivatives / Alkyl chlorides
- Substituents
- Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Hydrocarbon derivative / Organochloride
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RRZ023OFWL
- CAS number
- 78-87-5
- InChI Key
- KNKRKFALVUDBJE-GSVOUGTGSA-N
- InChI
- InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1
- IUPAC Name
- (2R)-1,2-dichloropropane
- SMILES
- C[C@@H](Cl)CCl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445768
- PubChem Substance
- 46508690
- ChemSpider
- 393311
- ChEBI
- 142469
- ChEMBL
- CHEMBL373466
- ZINC
- ZINC000002041255
- PDBe Ligand
- CP2
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -100 °C PhysProp boiling point (°C) 95.5 °C PhysProp water solubility 2800 mg/L (at 25 °C) HORVATH,AL (1982) logP 1.98 SANGSTER (1994) - Predicted Properties
Property Value Source Water Solubility 2.11 mg/mL ALOGPS logP 2.13 ALOGPS logP 1.92 Chemaxon logS -1.7 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 25.07 m3·mol-1 Chemaxon Polarizability 10.3 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 + 0.9974 Blood Brain Barrier + 0.99 Caco-2 permeable + 0.7285 P-glycoprotein substrate Non-substrate 0.8487 P-glycoprotein inhibitor I Non-inhibitor 0.9726 P-glycoprotein inhibitor II Non-inhibitor 0.9264 Renal organic cation transporter Non-inhibitor 0.8737 CYP450 2C9 substrate Non-substrate 0.7779 CYP450 2D6 substrate Non-substrate 0.6807 CYP450 3A4 substrate Non-substrate 0.6912 CYP450 1A2 substrate Non-inhibitor 0.6188 CYP450 2C9 inhibitor Non-inhibitor 0.8841 CYP450 2D6 inhibitor Non-inhibitor 0.9293 CYP450 2C19 inhibitor Non-inhibitor 0.7539 CYP450 3A4 inhibitor Non-inhibitor 0.9339 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8786 Ames test AMES toxic 0.9102 Carcinogenicity Carcinogens 0.8231 Biodegradation Not ready biodegradable 0.7807 Rat acute toxicity 1.9326 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9478 hERG inhibition (predictor II) Non-inhibitor 0.9259
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9000000000-a544e6ef716da06a6fde Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-240ef1ef0803e03c10e3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-67c1b380f52f317ff33e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-3900000000-f401c6af6e5fab541602 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-e2121281a1a1ba88c48d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-9000000000-bb2640d9885641a8bc28 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-a67a1e5294a02c714718 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]- 120.31001 predictedDeepCCS 1.0 (2019) [M+H]+ 122.38612 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.63368 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHaloalkane dehalogenase
- Kind
- Protein
- Organism
- Pseudomonas paucimobilis
- Pharmacological action
- Unknown
- General Function
- Haloalkane dehalogenase activity
- Specific Function
- Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substr...
- Gene Name
- linB
- Uniprot ID
- P51698
- Uniprot Name
- Haloalkane dehalogenase
- Molecular Weight
- 33107.275 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51