Identification
- Generic Name
- 4-Nitrocatechol sulfate
- DrugBank Accession Number
- DB01800
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Nitrocatechol sulfate (DB01800)
- Weight
- Average: 235.171
Monoisotopic: 234.978672209 - Chemical Formula
- C6H5NO7S
- Synonyms
- 2-hydroxy-5-nitrophenyl hydrogen sulfate
- 2-Hydroxy-5-nitrophenyl sulfate
- p-Nitrocatechol sulfate
- para-Nitrocatechol sulfate
Pharmacology
- Indication
Not Available
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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 UArylsulfatase A Not Available Humans UTyrosine-protein phosphatase YopH Not Available Yersinia enterocolitica - 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 phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic sulfuric acids and derivatives
- Sub Class
- Arylsulfates
- Direct Parent
- Phenylsulfates
- Alternative Parents
- Nitrophenols / Nitrobenzenes / Phenoxy compounds / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Sulfuric acid monoesters / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound / Nitrobenzene / Nitrophenol show 16 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HD9MHQ536A
- CAS number
- 10485-66-2
- InChI Key
- XMCCOOONGGUOLA-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
- IUPAC Name
- (2-hydroxy-5-nitrophenyl)oxidanesulfonic acid
- SMILES
- OC1=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O
References
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 1.14 mg/mL ALOGPS logP -0.63 ALOGPS logP 1.48 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) -2.9 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 126.97 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.33 m3·mol-1 Chemaxon Polarizability 18.24 Å3 Chemaxon Number of Rings 1 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 + 0.7788 Blood Brain Barrier + 0.5926 Caco-2 permeable - 0.5844 P-glycoprotein substrate Non-substrate 0.8792 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Non-inhibitor 0.9366 Renal organic cation transporter Non-inhibitor 0.9269 CYP450 2C9 substrate Non-substrate 0.8299 CYP450 2D6 substrate Non-substrate 0.7961 CYP450 3A4 substrate Non-substrate 0.5254 CYP450 1A2 substrate Inhibitor 0.5242 CYP450 2C9 inhibitor Inhibitor 0.5164 CYP450 2D6 inhibitor Non-inhibitor 0.7791 CYP450 2C19 inhibitor Non-inhibitor 0.6474 CYP450 3A4 inhibitor Non-inhibitor 0.9004 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7792 Ames test Non AMES toxic 0.5866 Carcinogenicity Carcinogens 0.7453 Biodegradation Not ready biodegradable 0.7833 Rat acute toxicity 2.3871 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5816 hERG inhibition (predictor II) Non-inhibitor 0.6518
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pc0-4910000000-7bb0bdde215adcd6edb6 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]- 153.1430413 predictedDarkChem Lite v0.1.0 [M-H]- 133.02937 predictedDeepCCS 1.0 (2019) [M+H]+ 154.8436413 predictedDarkChem Lite v0.1.0 [M+H]+ 136.29243 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.3287413 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.567 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sulfuric ester hydrolase activity
- Specific Function
- Hydrolyzes cerebroside sulfate.
- Gene Name
- ARSA
- Uniprot ID
- P15289
- Uniprot Name
- Arylsulfatase A
- Molecular Weight
- 53587.6 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]
- Kind
- Protein
- Organism
- Yersinia enterocolitica
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine phosphatase activity
- Specific Function
- Essential virulence determinant. This protein is a protein tyrosine phosphatase. The essential function of YopH in Yersinia pathogenesis is host-protein dephosphorylation. It contributes to the abi...
- Gene Name
- yopH
- Uniprot ID
- P15273
- Uniprot Name
- Tyrosine-protein phosphatase YopH
- Molecular Weight
- 50939.075 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52