Naphthalene-2,6-disulfonic acid
Star0
Identification
- Generic Name
- Naphthalene-2,6-disulfonic acid
- DrugBank Accession Number
- DB04640
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 288.297
Monoisotopic: 287.976229368 - Chemical Formula
- C10H8O6S2
- Synonyms
- 2,6-naphthalenedisulfonic acid
- Ebert-Merz beta-acid
- naphthalene-2,6-disulphonic acid
- External IDs
- NSC-37041
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 UBacterioferritin comigratory protein Not Available Xanthomonas campestris pv. campestris (strain ATCC 33913 / NCPPB 528 / LMG 568) UL-lactate dehydrogenase Not Available Plasmodium falciparum (isolate CDC / Honduras) - 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 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalene sulfonic acids and derivatives
- Direct Parent
- 2-naphthalene sulfonates
- Alternative Parents
- 2-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-sulfo,2-unsubstituted aromatic compound / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- naphthalenesulfonic acid (CHEBI:41070)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BOR133U3TN
- CAS number
- 581-75-9
- InChI Key
- FITZJYAVATZPMJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)
- IUPAC Name
- naphthalene-2,6-disulfonic acid
- SMILES
- OS(=O)(=O)C1=CC2=CC=C(C=C2C=C1)S(O)(=O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C16194
- PubChem Compound
- 11390
- PubChem Substance
- 46506948
- ChemSpider
- 10912
- ChEBI
- 41070
- ChEMBL
- CHEMBL1206869
- ZINC
- ZINC000001669723
- PDBe Ligand
- BIH
- PDB Entries
- 1u4s / 3gkn / 7k5v
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 0.341 mg/mL ALOGPS logP -1.8 ALOGPS logP 1.32 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) -2.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 108.74 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 63.75 m3·mol-1 Chemaxon Polarizability 26.03 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 + 0.8157 Blood Brain Barrier + 0.9105 Caco-2 permeable - 0.6396 P-glycoprotein substrate Non-substrate 0.7968 P-glycoprotein inhibitor I Non-inhibitor 0.894 P-glycoprotein inhibitor II Non-inhibitor 0.9308 Renal organic cation transporter Non-inhibitor 0.8926 CYP450 2C9 substrate Non-substrate 0.7693 CYP450 2D6 substrate Non-substrate 0.7884 CYP450 3A4 substrate Non-substrate 0.6899 CYP450 1A2 substrate Non-inhibitor 0.8765 CYP450 2C9 inhibitor Non-inhibitor 0.6133 CYP450 2D6 inhibitor Non-inhibitor 0.9408 CYP450 2C19 inhibitor Non-inhibitor 0.6623 CYP450 3A4 inhibitor Non-inhibitor 0.9775 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8961 Ames test Non AMES toxic 0.7288 Carcinogenicity Carcinogens 0.8385 Biodegradation Not ready biodegradable 0.9589 Rat acute toxicity 1.2014 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8924 hERG inhibition (predictor II) Non-inhibitor 0.8443
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-2490000000-85f73f712adc2cd30377 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-7514a5be894dc976b02e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-12d638a7e1479391b904 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-cbf0e7135be6199bcae7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001r-9080000000-efc99f842f0651c1c445 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pvi-1970000000-d378da506fc9f67556e4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9020000000-32b80aec2280b19dfbbd 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]- 171.2401103 predictedDarkChem Lite v0.1.0 [M-H]- 157.86266 predictedDeepCCS 1.0 (2019) [M+H]+ 160.22066 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.3138 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.
1. DetailsBacterioferritin comigratory protein
- Kind
- Protein
- Organism
- Xanthomonas campestris pv. campestris (strain ATCC 33913 / NCPPB 528 / LMG 568)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q8P9V9
- Uniprot Name
- Bacterioferritin comigratory protein
- Molecular Weight
- 17277.625 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]
2. DetailsL-lactate dehydrogenase
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate CDC / Honduras)
- Pharmacological action
- Unknown
- General Function
- L-lactate dehydrogenase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q27743
- Uniprot Name
- L-lactate dehydrogenase
- Molecular Weight
- 34107.505 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52