4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL
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Identification
- Generic Name
- 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL
- DrugBank Accession Number
- DB08373
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 448.169
Monoisotopic: 445.877461016 - Chemical Formula
- C14H10Cl4O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUteroglobin Not Available Humans - 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 polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Polychlorinated biphenyls
- Alternative Parents
- Benzenesulfonyl compounds / Dichlorobenzenes / Aryl chlorides / Sulfones / Organochlorides / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,4-dichlorobenzene / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenesulfonyl group / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- sulfone, dichlorobenzene, biphenyls (CHEBI:49809)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RX2C8QLH24
- CAS number
- Not Available
- InChI Key
- RDBKPLOYRMCFIY-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
- IUPAC Name
- 2,2',5,5'-tetrachloro-4,4'-dimethanesulfonyl-1,1'-biphenyl
- SMILES
- CS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=C(C(Cl)=C1)S(C)(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1utr
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 0.000466 mg/mL ALOGPS logP 4.37 ALOGPS logP 3.72 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 15.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 68.28 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 98.42 m3·mol-1 Chemaxon Polarizability 39.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9765 Blood Brain Barrier + 0.9184 Caco-2 permeable + 0.5683 P-glycoprotein substrate Non-substrate 0.8067 P-glycoprotein inhibitor I Non-inhibitor 0.7924 P-glycoprotein inhibitor II Non-inhibitor 0.9703 Renal organic cation transporter Non-inhibitor 0.8831 CYP450 2C9 substrate Non-substrate 0.6475 CYP450 2D6 substrate Non-substrate 0.6554 CYP450 3A4 substrate Non-substrate 0.543 CYP450 1A2 substrate Inhibitor 0.5091 CYP450 2C9 inhibitor Inhibitor 0.7169 CYP450 2D6 inhibitor Non-inhibitor 0.9465 CYP450 2C19 inhibitor Inhibitor 0.8319 CYP450 3A4 inhibitor Non-inhibitor 0.7571 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8454 Ames test Non AMES toxic 0.8697 Carcinogenicity Carcinogens 0.6489 Biodegradation Not ready biodegradable 0.9825 Rat acute toxicity 2.6083 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.984 hERG inhibition (predictor II) Non-inhibitor 0.8668
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-02di-8109600000-515e572650d5da2175d3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-299d8088d5ee31145f73 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1000900000-21a2d260467604ca3be3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-00d51ac28a38f917b306 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-5000900000-a631bb84b5af0131586e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03ea-7169100000-feff8aea76c6eb1c7952 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-2c25a3dcaaf006ba9ba2 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]- 180.02252 predictedDeepCCS 1.0 (2019) [M+H]+ 182.38054 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.8976 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUteroglobin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Polychlorinated biphenyl binding
- Specific Function
- Binds phosphatidylcholine, phosphatidylinositol, polychlorinated biphenyls (PCB) and weakly progesterone, potent inhibitor of phospholipase A2.
- Gene Name
- SCGB1A1
- Uniprot ID
- P11684
- Uniprot Name
- Uteroglobin
- Molecular Weight
- 9993.6 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 September 15, 2010 21:31 / Updated at June 12, 2020 16:52