Pyridine N-oxide is a heterocyclic compound with a nitrogen atom directly bonded to an oxygen atom. It is a colorless solid with a pungent odor. It is synthesized by the oxidation of pyridine with a variety of oxidizing agents, such as hydrogen peroxide or peracids. Pyridine N-oxide is a versatile reagent used in organic synthesis and is particularly valuable for its ability to act as a nucleophile and electrophile. Its importance lies in its role as a precursor to various pharmaceuticals and agrochemicals. It is studied because of its interesting chemical properties and its potential applications in diverse fields like medicine, agriculture, and materials science. '
pyridine N-oxide: RN given refers to parent cpd [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]
pyridine N-oxide : The pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. [Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]
| ID Source | ID |
|---|---|
| PubMed CID | 12753 |
| CHEMBL ID | 3278446 |
| CHEBI ID | 29136 |
| MeSH ID | M0060832 |
| Synonym |
|---|
| 1-oxido-pyridin-1-ium |
| AKOS015833456 |
| pyridine, 1-oxide |
| AC-907/25014058 |
| einecs 211-774-6 |
| ai3-60066 |
| nsc 18250 |
| pyridine oxide |
| nsc18250 |
| pyridine n-oxide |
| 694-59-7 |
| nsc-18250 |
| pyridine 1-oxide |
| py n-oxide |
| CHEBI:29136 , |
| 1-oxidopyridin-1-ium |
| pyridine-n-oxide |
| pyridine-1-oxide |
| pyridine n-oxide, 95% |
| P0557 |
| 1-oxidanidylpyridin-1-ium |
| A836503 |
| STL283924 |
| FT-0674188 |
| unii-91f12jjj4h |
| 91f12jjj4h , |
| FT-0632826 |
| pyridine 1-oxide [mi] |
| BP-30184 |
| CHEMBL3278446 |
| ILVXOBCQQYKLDS-UHFFFAOYSA-N |
| pyridine-oxide |
| DTXSID3061007 |
| STR00435 |
| pyridin-1-ium-1-olate |
| mfcd00006194 |
| J-524098 |
| F0001-1803 |
| CS-W001230 |
| Q287787 |
| pyridineoxide |
| F20317 |
| BCP10416 |
| 1-oxidepyridine |
| 10.14272/ILVXOBCQQYKLDS-UHFFFAOYSA-N.1 |
| doi:10.14272/ilvxobcqqyklds-uhfffaoysa-n.1 |
| SB52274 |
| EN300-1696783 |
| SY112170 |
| Excerpt | Reference | Relevance |
|---|---|---|
| " Activated carbon strongly sorbs hydrophobic organic contaminants, thereby reducing their bioavailability and uptake in organisms." | ( Exceptionally strong sorption of infochemicals to activated carbon reduces their bioavailability to fish. Jonker, MT; van Mourik, L, 2014) | 0.4 |
| " The discovery of potent FXIa inhibitors with good oral bioavailability has been challenging." | ( Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. Bruinzeel, W; Cedervall, PE; Chintala, M; DesJarlais, RL; Devine, ZH; Du, F; Gaul, MD; Li, Q; Liu, Z; Lu, T; Macielag, MJ; Milligan, CM; Nargund, R; Pietrak, B; Shaffer, P; Silva, J; Spurlino, JC; Steele, RA; Stratton, CF; Szewczuk, LM; Thieu, T; Wang, X; Wong, V; Xu, G; Zhang, J, 2022) | 0.98 |
| Role | Description |
|---|---|
| drug metabolite | null |
| [role information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res] | |
| Class | Description |
|---|---|
| pyridine N-oxides | |
| [compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res] | |
| Assay ID | Title | Year | Journal | Article |
|---|---|---|---|---|
| AID1148664 | Octanol-water partition coefficient, log P of the compound | 1978 | Journal of medicinal chemistry, Nov, Volume: 21, Issue:11 | Phosphorus-nitrogen compounds. 22. Synthesis and antitumor activity of arylsulfonylhydrazone analogues. |
| [information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||||
| Timeframe | Studies, This Drug (%) | All Drugs % |
|---|---|---|
| pre-1990 | 11 (9.73) | 18.7374 |
| 1990's | 7 (6.19) | 18.2507 |
| 2000's | 32 (28.32) | 29.6817 |
| 2010's | 54 (47.79) | 24.3611 |
| 2020's | 9 (7.96) | 2.80 |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||
According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be very strong demand-to-supply ratio for research on this compound.
| This Compound (53.51) All Compounds (24.57) |
| Publication Type | This drug (%) | All Drugs (%) |
|---|---|---|
| Trials | 0 (0.00%) | 5.53% |
| Reviews | 3 (2.63%) | 6.00% |
| Case Studies | 0 (0.00%) | 4.05% |
| Observational | 0 (0.00%) | 0.25% |
| Other | 111 (97.37%) | 84.16% |
| [information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||
| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|---|---|---|---|---|
| benzene [no description available] | 2.47 | 2 | 0 | aromatic annulene; benzenes; volatile organic compound | carcinogenic agent; environmental contaminant; non-polar solvent |
| bromide Bromides: Salts of hydrobromic acid, HBr, with the bromine atom in the 1- oxidation state. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) | 2.46 | 2 | 0 | halide anion; monoatomic bromine | |
| carbamates [no description available] | 2.04 | 1 | 0 | amino-acid anion | |
| citric acid, anhydrous Citric Acid: A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability.. citric acid : A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. | 2.01 | 1 | 0 | tricarboxylic acid | antimicrobial agent; chelator; food acidity regulator; fundamental metabolite |
| lactic acid Lactic Acid: A normal intermediate in the fermentation (oxidation, metabolism) of sugar. The concentrated form is used internally to prevent gastrointestinal fermentation. (From Stedman, 26th ed). 2-hydroxypropanoic acid : A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. | 2.01 | 1 | 0 | 2-hydroxy monocarboxylic acid | algal metabolite; Daphnia magna metabolite |
| dimethyl sulfoxide Dimethyl Sulfoxide: A highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during CRYOPRESERVATION. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation.. dimethyl sulfoxide : A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. | 2.93 | 4 | 0 | sulfoxide; volatile organic compound | alkylating agent; antidote; Escherichia coli metabolite; geroprotector; MRI contrast agent; non-narcotic analgesic; polar aprotic solvent; radical scavenger |
| hydrogen Hydrogen: The first chemical element in the periodic table with atomic symbol H, and atomic number 1. Protium (atomic weight 1) is by far the most common hydrogen isotope. Hydrogen also exists as the stable isotope DEUTERIUM (atomic weight 2) and the radioactive isotope TRITIUM (atomic weight 3). Hydrogen forms into a diatomic molecule at room temperature and appears as a highly flammable colorless and odorless gas.. dihydrogen : An elemental molecule consisting of two hydrogens joined by a single bond. | 2.55 | 2 | 0 | elemental hydrogen; elemental molecule; gas molecular entity | antioxidant; electron donor; food packaging gas; fuel; human metabolite |
| iodine Iodine: A nonmetallic element of the halogen group that is represented by the atomic symbol I, atomic number 53, and atomic weight of 126.90. It is a nutritionally essential element, especially important in thyroid hormone synthesis. In solution, it has anti-infective properties and is used topically.. diiodine : Molecule comprising two covalently bonded iodine atoms with overall zero charge.. | 2.08 | 1 | 0 | diatomic iodine | nutrient |
| niacinamide nicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. | 2.05 | 1 | 0 | pyridine alkaloid; pyridinecarboxamide; vitamin B3 | anti-inflammatory agent; antioxidant; cofactor; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; Escherichia coli metabolite; geroprotector; human urinary metabolite; metabolite; mouse metabolite; neuroprotective agent; Saccharomyces cerevisiae metabolite; Sir2 inhibitor |
| nitrous oxide Nitrous Oxide: Nitrogen oxide (N2O). A colorless, odorless gas that is used as an anesthetic and analgesic. High concentrations cause a narcotic effect and may replace oxygen, causing death by asphyxia. It is also used as a food aerosol in the preparation of whipping cream.. dinitrogen oxide : A nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream. | 1.94 | 1 | 0 | gas molecular entity; nitrogen oxide | analgesic; bacterial metabolite; food packaging gas; food propellant; general anaesthetic; greenhouse gas; inhalation anaesthetic; NMDA receptor antagonist; raising agent; refrigerant; vasodilator agent |
| oxalic acid Oxalic Acid: A strong dicarboxylic acid occurring in many plants and vegetables. It is produced in the body by metabolism of glyoxylic acid or ascorbic acid. It is not metabolized but excreted in the urine. It is used as an analytical reagent and general reducing agent.. oxalic acid : An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. | 2.01 | 1 | 0 | alpha,omega-dicarboxylic acid | algal metabolite; human metabolite; plant metabolite |
| phenol [no description available] | 1.98 | 1 | 0 | phenols | antiseptic drug; disinfectant; human xenobiotic metabolite; mouse metabolite |
| pyridine azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 8.68 | 10 | 0 | azaarene; mancude organic heteromonocyclic parent; monocyclic heteroarene; pyridines | environmental contaminant; NMR chemical shift reference compound |
| toluene methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 7.11 | 1 | 0 | methylbenzene; toluenes; volatile organic compound | cholinergic antagonist; fuel additive; neurotoxin; non-polar solvent |
| trimethyloxamine trimethyloxamine: used in manufacture of quaternary ammonium cpds; insect attractant; warming agent for gas; oxidant; structure. trimethylamine N-oxide : A tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. | 1.97 | 1 | 0 | tertiary amine oxide | Escherichia coli metabolite; metabolite; osmolyte |
| urea pseudourea: clinical use; structure. isourea : A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. | 2.06 | 1 | 0 | isourea; monocarboxylic acid amide; one-carbon compound | Daphnia magna metabolite; Escherichia coli metabolite; fertilizer; flour treatment agent; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
| 2,2'-dipyridyl 2,2'-Dipyridyl: A reagent used for the determination of iron.. 2,2'-bipyridine : A bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. | 2.05 | 1 | 0 | bipyridine | chelator; ferroptosis inhibitor |
| pyrithione pyrithione: split from cephalosporin molecule; some metal complexes of this have fumarate reductase inhibitory activity and may be useful against trypanosomes; RN given refers to parent cpd; structure. pyrithione : A pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. | 7.1 | 1 | 0 | monohydroxypyridine; pyridinethione | ionophore |
| oxyquinoline Oxyquinoline: An antiseptic with mild fungistatic, bacteriostatic, anthelmintic, and amebicidal action. It is also used as a reagent and metal chelator, as a carrier for radio-indium for diagnostic purposes, and its halogenated derivatives are used in addition as topical anti-infective agents and oral antiamebics.. quinolin-8-ol : A monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. | 2.05 | 1 | 0 | monohydroxyquinoline | antibacterial agent; antifungal agrochemical; antiseptic drug; iron chelator |
| 2-aminothiazole 2-aminothiazole: RN given refers to parent cpd; structure. 1,3-thiazol-2-amine : A primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. | 2.11 | 1 | 0 | 1,3-thiazoles; primary amino compound | |
| ethoxyresorufin ethoxyresorufin: structure | 2.01 | 1 | 0 | phenoxazine | |
| vitamin k 3 Vitamin K 3: A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo. | 2.05 | 1 | 0 | 1,4-naphthoquinones; vitamin K | angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical |
| saccharin Saccharin: Flavoring agent and non-nutritive sweetener.. saccharin : A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. | 7.08 | 1 | 0 | 1,2-benzisothiazole; N-sulfonylcarboxamide | environmental contaminant; sweetening agent; xenobiotic |
| alanine Alanine: A non-essential amino acid that occurs in high levels in its free state in plasma. It is produced from pyruvate by transamination. It is involved in sugar and acid metabolism, increases IMMUNITY, and provides energy for muscle tissue, BRAIN, and the CENTRAL NERVOUS SYSTEM.. alanine : An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. | 1.98 | 1 | 0 | alanine zwitterion; alanine; L-alpha-amino acid; proteinogenic amino acid; pyruvate family amino acid | EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor; fundamental metabolite |
| aspartic acid Aspartic Acid: One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.. aspartic acid : An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent. L-aspartic acid : The L-enantiomer of aspartic acid. | 2.21 | 1 | 0 | aspartate family amino acid; aspartic acid; L-alpha-amino acid; proteinogenic amino acid | Escherichia coli metabolite; mouse metabolite; neurotransmitter |
| cyanides Cyanides: Inorganic salts of HYDROGEN CYANIDE containing the -CN radical. The concept also includes isocyanides. It is distinguished from NITRILES, which denotes organic compounds containing the -CN radical.. cyanides : Salts and C-organyl derivatives of hydrogen cyanide, HC#N.. isocyanide : The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-)).. cyanide : A pseudohalide anion that is the conjugate base of hydrogen cyanide. | 7.1 | 1 | 0 | pseudohalide anion | EC 1.9.3.1 (cytochrome c oxidase) inhibitor |
| tyrosine Tyrosine: A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin.. tyrosine : An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. | 2.1 | 1 | 0 | amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; proteinogenic amino acid; tyrosine | EC 1.3.1.43 (arogenate dehydrogenase) inhibitor; fundamental metabolite; micronutrient; nutraceutical |
| aniline [no description available] | 2.48 | 2 | 0 | anilines; primary arylamine | |
| phenylalanine Phenylalanine: An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE.. L-phenylalanine : The L-enantiomer of phenylalanine.. phenylalanine : An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. | 2.1 | 1 | 0 | amino acid zwitterion; erythrose 4-phosphate/phosphoenolpyruvate family amino acid; L-alpha-amino acid; phenylalanine; proteinogenic amino acid | algal metabolite; EC 3.1.3.1 (alkaline phosphatase) inhibitor; Escherichia coli metabolite; human xenobiotic metabolite; micronutrient; mouse metabolite; nutraceutical; plant metabolite; Saccharomyces cerevisiae metabolite |
| boranes Boranes: The collective name for the boron hydrides, which are analogous to the alkanes and silanes. Numerous boranes are known. Some have high calorific values and are used in high-energy fuels. (From Grant & Hackh's Chemical Dictionary, 5th ed). borane : The simplest borane, consisting of a single boron atom carrying three hydrogens.. boranes : The molecular hydrides of boron. | 2.47 | 2 | 0 | boranes; mononuclear parent hydride | |
| acetonitrile acetonitrile: RN given refers to unlabeled cpd. acetonitrile : A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. | 7.1 | 1 | 0 | aliphatic nitrile; volatile organic compound | EC 3.5.1.4 (amidase) inhibitor; NMR chemical shift reference compound; polar aprotic solvent |
| tert-butylhydroperoxide tert-Butylhydroperoxide: A direct-acting oxidative stress-inducing agent used to examine the effects of oxidant stress on Ca(2+)-dependent signal transduction in vascular endothelial cells. It is also used as a catalyst in polymerization reactions and to introduce peroxy groups into organic molecules.. tert-butyl hydroperoxide : An alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. | 2.11 | 1 | 0 | alkyl hydroperoxide | antibacterial agent; oxidising agent |
| trichloroacetic acid Trichloroacetic Acid: A strong acid used as a protein precipitant in clinical chemistry and also as a caustic for removing warts.. trichloroacetic acid : A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine. | 7.1 | 1 | 0 | monocarboxylic acid; organochlorine compound | carcinogenic agent; metabolite; mouse metabolite |
| quinoline [no description available] | 6.93 | 1 | 0 | azaarene; mancude organic heterobicyclic parent; ortho-fused heteroarene; quinolines | |
| benzotriazole benzotriazole: inhibitor of atmospheric metal corrosion; also component of motion picture film & Neva brake fluid. benzotriazole : The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. | 2.06 | 1 | 0 | benzotriazoles | environmental contaminant; xenobiotic |
| 1,2-dichloro-4-nitrobenzene [no description available] | 1.94 | 1 | 0 | ||
| 2-benzylpyridine 2-benzylpyridine: an inducer of hepatic microsomal cytochrome P450 | 2.11 | 1 | 0 | ||
| 3-hydroxypyridine 3-hydroxypyridine: RN given refeirs to parent cpd. 3-pyridinol : A monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant. | 2.69 | 3 | 0 | monohydroxypyridine | |
| 2-chloropyridine 2-chloropyridine: structure given in first source | 1.98 | 1 | 0 | monochloropyridine | |
| dicyanmethane malononitrile : A dinitrile that is methane substituted by two cyano groups. | 2.1 | 1 | 0 | aliphatic nitrile; dinitrile | |
| thiophenes Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring. | 2.1 | 1 | 0 | mancude organic heteromonocyclic parent; monocyclic heteroarene; thiophenes; volatile organic compound | non-polar solvent |
| 2-hydroxypyridine hydroxypyridine : Any member of the class of pyridines with at least one hydroxy substituent.. pyridin-2-ol : A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. | 2.69 | 3 | 0 | monohydroxypyridine | plant metabolite |
| 1,2-dihydroxybenzene-3,5-disulfonic acid disodium salt 1,2-Dihydroxybenzene-3,5-Disulfonic Acid Disodium Salt: A colorimetric reagent for iron, manganese, titanium, molybdenum, and complexes of zirconium. (From Merck Index, 11th ed) | 2.13 | 1 | 0 | organic molecular entity | |
| cyclopentane Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution. | 2.03 | 1 | 0 | cycloalkane; cyclopentanes; volatile organic compound | non-polar solvent |
| isoxazoles Isoxazoles: Azoles with an OXYGEN and a NITROGEN next to each other at the 1,2 positions, in contrast to OXAZOLES that have nitrogens at the 1,3 positions.. isoxazole : A monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles.. isoxazoles : Oxazoles in which the N and O atoms are adjacent. | 2.06 | 1 | 0 | isoxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
| oxazoles Oxazoles: Five-membered heterocyclic ring structures containing an oxygen in the 1-position and a nitrogen in the 3-position, in distinction from ISOXAZOLES where they are at the 1,2 positions.. 1,3-oxazole : A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3.. oxazole : An azole based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom. | 2.46 | 2 | 0 | 1,3-oxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
| thiazoles [no description available] | 2.49 | 2 | 0 | 1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
| 2-fluoropyridine [no description available] | 7.48 | 2 | 0 | ||
| trifluoroacetic anhydride [no description available] | 2.11 | 1 | 0 | ||
| alpha-aminopyridine alpha-aminopyridine: RN given refers to parent cpd; structure in Merck Index, 9th ed, #485. aminopyridine : Compounds containing a pyridine skeleton substituted by one or more amine groups. | 3.17 | 5 | 0 | ||
| iodobenzene iodobenzene: RN given refers to unlabeled parent cpd | 2.05 | 1 | 0 | ||
| 4-hydroxypyridine 4-pyridone: structure in first source. 4-hydroxypyridine : A monohydroxypyridine that is pyridine in which the hydrogen at position 4 has been replaced by a hydroxy group.. 4-pyridone : The simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. | 2.68 | 3 | 0 | 4-pyridones; monohydroxypyridine | |
| 1-methylpyridinium 1-methylpyridinium: RN given refers to parent cpd | 2.01 | 1 | 0 | methylpyridines | |
| phenethyl isothiocyanate phenethyl isothiocyanate: a dietary liver aldehyde dehydrogenase inhibitor; promotes urinary bladder carcinoma. phenethyl isothiocyanate : An isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. | 1.99 | 1 | 0 | isothiocyanate | antineoplastic agent; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; metabolite |
| lutetium Lutetium: An element of the rare earth family of metals. It has the atomic symbol Lu, atomic number 71, and atomic weight 175. | 2.1 | 1 | 0 | d-block element atom; lanthanoid atom | |
| manganese Manganese: A trace element with atomic symbol Mn, atomic number 25, and atomic weight 54.94. It is concentrated in cell mitochondria, mostly in the pituitary gland, liver, pancreas, kidney, and bone, influences the synthesis of mucopolysaccharides, stimulates hepatic synthesis of cholesterol and fatty acids, and is a cofactor in many enzymes, including arginase and alkaline phosphatase in the liver. (From AMA Drug Evaluations Annual 1992, p2035). manganese(4+) : A manganese cation that is monoatomic and has a formal charge of +4. | 7 | 1 | 0 | elemental manganese; manganese group element atom | Escherichia coli metabolite; micronutrient |
| mercury Mercury: A silver metallic element that exists as a liquid at room temperature. It has the atomic symbol Hg (from hydrargyrum, liquid silver), atomic number 80, and atomic weight 200.59. Mercury is used in many industrial applications and its salts have been employed therapeutically as purgatives, antisyphilitics, disinfectants, and astringents. It can be absorbed through the skin and mucous membranes which leads to MERCURY POISONING. Because of its toxicity, the clinical use of mercury and mercurials is diminishing.. mercury(0) : Elemental mercury of oxidation state zero. | 2.04 | 1 | 0 | elemental mercury; zinc group element atom | neurotoxin |
| osmium Osmium: A very hard, gray, toxic, and nearly infusible metal element, atomic number 76, atomic weight 190.2, symbol Os. | 2.04 | 1 | 0 | iron group element atom; platinum group metal atom | |
| palladium Palladium: A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.. palladium : Chemical element (nickel group element atom) with atomic number 46. | 3.33 | 6 | 0 | metal allergen; nickel group element atom; platinum group metal atom | |
| rhodium Rhodium: A hard and rare metal of the platinum group, atomic number 45, atomic weight 102.905, symbol Rh.. rhodium atom : A cobalt group element atom of atomic number 45. | 2.5 | 2 | 0 | cobalt group element atom | |
| ruthenium Ruthenium: A hard, brittle, grayish-white rare earth metal with an atomic symbol Ru, atomic number 44, and atomic weight 101.07. It is used as a catalyst and hardener for PLATINUM and PALLADIUM. | 2.44 | 2 | 0 | iron group element atom; platinum group metal atom | |
| gadolinium Gadolinium: An element of the rare earth family of metals. It has the atomic symbol Gd, atomic number 64, and atomic weight 157.25. Its oxide is used in the control rods of some nuclear reactors. | 2.05 | 1 | 0 | f-block element atom; lanthanoid atom | |
| gold Gold: A yellow metallic element with the atomic symbol Au, atomic number 79, and atomic weight 197. It is used in jewelry, goldplating of other metals, as currency, and in dental restoration. Many of its clinical applications, such as ANTIRHEUMATIC AGENTS, are in the form of its salts. | 2.79 | 3 | 0 | copper group element atom; elemental gold | |
| copper sulfate Copper Sulfate: A sulfate salt of copper. It is a potent emetic and is used as an antidote for poisoning by phosphorus. It also can be used to prevent the growth of algae.. copper(II) sulfate : A metal sulfate compound having copper(2+) as the metal ion. | 2.05 | 1 | 0 | metal sulfate | emetic; fertilizer; sensitiser |
| deuterium Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.73 | 3 | 0 | dihydrogen | |
| fluorine Fluorine: A nonmetallic, diatomic gas that is a trace element and member of the halogen family. It is used in dentistry as fluoride (FLUORIDES) to prevent dental caries. | 2.08 | 1 | 0 | diatomic fluorine; gas molecular entity | NMR chemical shift reference compound |
| phosphoryl chloride phosphoryl chloride: structure | 2.1 | 1 | 0 | phosphorus coordination entity | |
| transferrin Transferrin: An iron-binding beta1-globulin that is synthesized in the LIVER and secreted into the blood. It plays a central role in the transport of IRON throughout the circulation. A variety of transferrin isoforms exist in humans, including some that are considered markers for specific disease states. | 2.44 | 2 | 0 | ||
| alkenes [no description available] | 2.45 | 2 | 0 | ||
| glutamic acid Glutamic Acid: A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM.. glutamic acid : An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. | 2.02 | 1 | 0 | glutamic acid; glutamine family amino acid; L-alpha-amino acid; proteinogenic amino acid | Escherichia coli metabolite; ferroptosis inducer; micronutrient; mouse metabolite; neurotransmitter; nutraceutical |
| 4-(n-methyl-n-nitrosamino)-1-(3-pyridyl)-1-butanone 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone: structure; from tobacco smoke | 1.99 | 1 | 0 | nitrosamine; pyridines | |
| vanadates Vanadates: Oxyvanadium ions in various states of oxidation. They act primarily as ion transport inhibitors due to their inhibition of Na(+)-, K(+)-, and Ca(+)-ATPase transport systems. They also have insulin-like action, positive inotropic action on cardiac ventricular muscle, and other metabolic effects.. vanadate(3-) : A vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. | 2.44 | 2 | 0 | trivalent inorganic anion; vanadium oxoanion | EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor |
| trifluoromethanesulfonic acid trifluoromethanesulfonic acid: deblocking reagent for peptide synthesis; RN given refers to parent cpd. triflic acid : A one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. | 2.05 | 1 | 0 | one-carbon compound; perfluoroalkanesulfonic acid | |
| triazoles Triazoles: Heterocyclic compounds containing a five-membered ring with two carbon atoms and three nitrogen atoms with the molecular formula C2H3N3.. triazoles : An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms. | 2.48 | 2 | 0 | 1,2,3-triazole | |
| 1,5-diazabicyclo(4.3.0)non-5-ene 1,5-diazabicyclo(4.3.0)non-5-ene: inhibitor of indolamine-N-methyltransferase; RN given refers to parent cpd; structure | 2.31 | 1 | 0 | pyrrolopyrimidine | |
| nicotine (S)-nicotine : A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. | 1.99 | 1 | 0 | 3-(1-methylpyrrolidin-2-yl)pyridine | anxiolytic drug; biomarker; immunomodulator; mitogen; neurotoxin; nicotinic acetylcholine receptor agonist; peripheral nervous system drug; phytogenic insecticide; plant metabolite; psychotropic drug; teratogenic agent; xenobiotic |
| cobalt Cobalt: A trace element that is a component of vitamin B12. It has the atomic symbol Co, atomic number 27, and atomic weight 58.93. It is used in nuclear weapons, alloys, and pigments. Deficiency in animals leads to anemia; its excess in humans can lead to erythrocytosis.. cobalt(1+) : A monovalent inorganic cation obtained from cobalt.. cobalt atom : A cobalt group element atom that has atomic number 27. | 7.46 | 2 | 0 | cobalt group element atom; metal allergen | micronutrient |
| 1,4,7-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane 1,4,7-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane: structure in first source | 2.48 | 2 | 0 | ||
| 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic acid 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic acid: structure given in first source. DOTA : An azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. | 2.45 | 2 | 0 | azamacrocycle | chelator; copper chelator |
| triethylamine-n-oxide triethylamine-N-oxide: metabolite of triethylamine | 2.02 | 1 | 0 | ||
| proline Proline: A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons.. proline : An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. | 2.02 | 1 | 0 | amino acid zwitterion; glutamine family amino acid; L-alpha-amino acid; proline; proteinogenic amino acid | algal metabolite; compatible osmolytes; Escherichia coli metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite |
| hydroxyl radical Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent. | 1.98 | 1 | 0 | oxygen hydride; oxygen radical; reactive oxygen species | |
| aflatoxin b1 Aflatoxin B1: A potent hepatotoxic and hepatocarcinogenic mycotoxin produced by the Aspergillus flavus group of fungi. It is also mutagenic, teratogenic, and causes immunosuppression in animals. It is found as a contaminant in peanuts, cottonseed meal, corn, and other grains. The mycotoxin requires epoxidation to aflatoxin B1 2,3-oxide for activation. Microsomal monooxygenases biotransform the toxin to the less toxic metabolites aflatoxin M1 and Q1.. aflatoxin B1 : An aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. | 6.97 | 1 | 0 | aflatoxin; aromatic ether; aromatic ketone | carcinogenic agent; human metabolite |
| sorafenib [no description available] | 2.05 | 1 | 0 | (trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide | angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor |
| oxazolidine oxazolidine: structure given in first source | 2.03 | 1 | 0 | oxazolidine | |
| chalcone trans-chalcone : The trans-isomer of chalcone. | 2.03 | 1 | 0 | chalcone | EC 3.2.1.1 (alpha-amylase) inhibitor |
| stilbenes Stilbenes: Organic compounds that contain 1,2-diphenylethylene as a functional group.. trans-stilbene : The trans-isomer of stilbene. | 2.08 | 1 | 0 | stilbene | |
| cotinine Cotinine: The N-glucuronide conjugate of cotinine is a major urinary metabolite of NICOTINE. It thus serves as a biomarker of exposure to tobacco SMOKING. It has CNS stimulating properties.. (-)-cotinine : An N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. | 1.99 | 1 | 0 | N-alkylpyrrolidine; pyridines; pyrrolidin-2-ones; pyrrolidine alkaloid | antidepressant; biomarker; human xenobiotic metabolite; plant metabolite |
| thiourea Thiourea: A photographic fixative used also in the manufacture of resins. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), this substance may reasonably be anticipated to be a carcinogen (Merck Index, 9th ed). Many of its derivatives are ANTITHYROID AGENTS and/or FREE RADICAL SCAVENGERS.. thiourea : The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. | 7.48 | 2 | 0 | one-carbon compound; thioureas; ureas | antioxidant; chromophore |
| calixarenes Calixarenes: Phenolic metacyclophanes derived from condensation of PHENOLS and ALDEHYDES. The name derives from the vase-like molecular structures. A bracketed [n] indicates the number of aromatic rings.. calixarenes : Originally macrocyclic compounds capable of assuming a basket (or "calix") shaped conformation. They are formed from p-hydrocarbyl phenols and formaldehyde. The term now applies to a variety of derivatives by substitution of the hydrocarbon cyclo{oligo[(1,3-phenylene)methylene]}.. calixarene : A macrocycle composed of 1,3-phenylene groups linked by methylene groups. The number of 1,3-phenylene units in the macrocycle is denoted by the "n" in calix[n]arene name. | 2.77 | 3 | 0 | ||
| cysteine Cysteine: A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.. L-cysteinium : The L-enantiomer of cysteinium.. cysteine : A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. | 1.94 | 1 | 0 | cysteinium | fundamental metabolite |
| lycodine lycodine: structure in first source | 2.15 | 1 | 0 | phenanthrol | |
| complanadine a complanadine A: a Lycopodium alkaloid; structure in first source | 2.15 | 1 | 0 | ||
| complanadine b complanadine B: isolated from Lycopodium complanatum; structure in first source | 2.15 | 1 | 0 | ||
| resorcinarene resorcinarene: structure in first source | 2.1 | 1 | 0 | ||
| cellulose DEAE-Cellulose: Cellulose derivative used in chromatography, as ion-exchange material, and for various industrial applications. | 2.31 | 1 | 0 | glycoside | |
| piperidines Piperidines: A family of hexahydropyridines. | 7.08 | 1 | 0 | ||
| clozapine Clozapine: A tricylic dibenzodiazepine, classified as an atypical antipsychotic agent. It binds several types of central nervous system receptors, and displays a unique pharmacological profile. Clozapine is a serotonin antagonist, with strong binding to 5-HT 2A/2C receptor subtype. It also displays strong affinity to several dopaminergic receptors, but shows only weak antagonism at the dopamine D2 receptor, a receptor commonly thought to modulate neuroleptic activity. Agranulocytosis is a major adverse effect associated with administration of this agent.. clozapine : A benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. | 2.02 | 1 | 0 | benzodiazepine; N-arylpiperazine; N-methylpiperazine; organochlorine compound | adrenergic antagonist; dopaminergic antagonist; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; environmental contaminant; GABA antagonist; histamine antagonist; muscarinic antagonist; second generation antipsychotic; serotonergic antagonist; xenobiotic |
| clozapine n-oxide clozapine N-oxide: structure given in first source | 2.02 | 1 | 0 | dibenzodiazepine |
| Condition | Indicated | Relationship Strength | Studies | Trials |
|---|---|---|---|---|
| Carcinoma, Ehrlich Tumor A transplantable, poorly differentiated malignant tumor which appeared originally as a spontaneous breast carcinoma in a mouse. It grows in both solid and ascitic forms. | 0 | 1.95 | 1 | 0 |
| Experimental Leukemia [description not available] | 0 | 1.95 | 1 | 0 |
| Sarcoma 180 An experimental sarcoma of mice. | 0 | 1.95 | 1 | 0 |
| 2019 Novel Coronavirus Disease [description not available] | 0 | 2.41 | 1 | 0 |
| Disease Models, Animal Naturally-occurring or experimentally-induced animal diseases with pathological processes analogous to human diseases. | 0 | 2.05 | 1 | 0 |
| Kidney Diseases Pathological processes of the KIDNEY or its component tissues. | 0 | 2.05 | 1 | 0 |
| Hepatoblastoma A malignant neoplasm occurring in young children, primarily in the liver, composed of tissue resembling embryonal or fetal hepatic epithelium, or mixed epithelial and mesenchymal tissues. (Stedman, 25th ed) | 0 | 2.01 | 1 | 0 |
| Silicosis A form of pneumoconiosis resulting from inhalation of dust containing crystalline form of SILICON DIOXIDE, usually in the form of quartz. Amorphous silica is relatively nontoxic. | 0 | 1.94 | 1 | 0 |
| Benign Neoplasms [description not available] | 0 | 1.94 | 1 | 0 |
| Experimental Neoplasms [description not available] | 0 | 1.94 | 1 | 0 |
| Neoplasms New abnormal growth of tissue. Malignant neoplasms show a greater degree of anaplasia and have the properties of invasion and metastasis, compared to benign neoplasms. | 0 | 1.94 | 1 | 0 |
| Sensitivity and Specificity Binary classification measures to assess test results. Sensitivity or recall rate is the proportion of true positives. Specificity is the probability of correctly determining the absence of a condition. (From Last, Dictionary of Epidemiology, 2d ed) | 0 | 2.02 | 1 | 0 |
| Abnormalities, Autosome [description not available] | 0 | 1.98 | 1 | 0 |
| Poisoning Used with drugs, chemicals, and industrial materials for human or animal poisoning, acute or chronic, whether the poisoning is accidental, occupational, suicidal, by medication error, or by environmental exposure. | 0 | 1.99 | 1 | 0 |
| Cancer of Lung [description not available] | 0 | 1.99 | 1 | 0 |
| Lung Neoplasms Tumors or cancer of the LUNG. | 0 | 1.99 | 1 | 0 |