Benzenesulfinic acid
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Identification
- Generic Name
- Benzenesulfinic acid
- DrugBank Accession Number
- DB03848
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 142.176
Monoisotopic: 142.008850126 - Chemical Formula
- C6H6O2S
- Synonyms
- benzenesulphinic acid
- External IDs
- NSC-227915
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UOxysterols receptor LXR-beta 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Sulfinic acids / Organosulfur compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organosulfur compound / Sulfinic acid / Sulfinic acid derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- organosulfinic acid (CHEBI:32404)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G9560D97PI
- CAS number
- 618-41-7
- InChI Key
- JEHKKBHWRAXMCH-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
- IUPAC Name
- (R)-benzenesulfinic acid
- SMILES
- O[S@@](=O)C1=CC=CC=C1
References
- Synthesis Reference
Helmut Weber, Walter Aumuller, Karl Muth, Rudi Weyer, Felix Helmut Schmidt, "Benzenesulfonyl-ureas and process for preparing them." U.S. Patent US4029666, issued February, 1969.
US4029666- General References
- Not Available
- External Links
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 9.55 mg/mL ALOGPS logP 0.52 ALOGPS logP 0.94 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.36 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 37.2 m3·mol-1 Chemaxon Polarizability 13.46 Å3 Chemaxon Number of Rings 1 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 + 0.9447 Blood Brain Barrier + 0.9634 Caco-2 permeable + 0.5084 P-glycoprotein substrate Non-substrate 0.9153 P-glycoprotein inhibitor I Non-inhibitor 0.95 P-glycoprotein inhibitor II Non-inhibitor 0.9947 Renal organic cation transporter Non-inhibitor 0.8866 CYP450 2C9 substrate Non-substrate 0.7043 CYP450 2D6 substrate Non-substrate 0.7845 CYP450 3A4 substrate Non-substrate 0.7577 CYP450 1A2 substrate Non-inhibitor 0.7176 CYP450 2C9 inhibitor Non-inhibitor 0.6794 CYP450 2D6 inhibitor Non-inhibitor 0.8876 CYP450 2C19 inhibitor Non-inhibitor 0.5932 CYP450 3A4 inhibitor Non-inhibitor 0.9588 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8174 Ames test Non AMES toxic 0.9066 Carcinogenicity Carcinogens 0.7015 Biodegradation Ready biodegradable 0.5427 Rat acute toxicity 2.2027 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.907 hERG inhibition (predictor II) Non-inhibitor 0.9391
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9800000000-4f52c0043456e2be029e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-8900000000-b3f8d77932693e6e12ff Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-464b68bd7fdc5df0f4c6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-9b1776ef9b53da2dd0c5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-3900000000-2ee83b1b63ff65671255 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0wmi-9000000000-9f5da409de5b0629c2ec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9400000000-20167e096a98d589a8b3 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]- 126.044208 predictedDarkChem Lite v0.1.0 [M-H]- 126.011508 predictedDarkChem Lite v0.1.0 [M-H]- 121.53899 predictedDeepCCS 1.0 (2019) [M+H]+ 124.43376 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.37743 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsOxysterols receptor LXR-beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor. Binds preferentially to double-stranded oligonucleotide direct repeats having the consensus half-site sequence 5'-AGGTCA-3' and 4-nt spacing (DR-4). Regulates cholesterol uptake t...
- Gene Name
- NR1H2
- Uniprot ID
- P55055
- Uniprot Name
- Oxysterols receptor LXR-beta
- Molecular Weight
- 50973.375 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52