mesitylene: structure [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]
1,3,5-trimethylbenzene : A trimethylbenzene carrying methyl substituents at positions 1, 3 and 5. [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 | 7947 |
| CHEMBL ID | 1797281 |
| CHEBI ID | 34833 |
| MeSH ID | M0055564 |
| Synonym |
|---|
| BIDD:ER0286 |
| s-trimethylbenzene |
| 1,3,5-trimethylbenzene |
| 3,5-dimethyltoluene |
| CHEBI:34833 , |
| hsdb 92 |
| einecs 203-604-4 |
| nsc 9273 |
| trimethylbenzene, 1,3,5- |
| ai3-23973 |
| un2325 |
| wln: 1r c1 e1 |
| mesitylene |
| fleet-x |
| trimethylbenzol |
| nsc9273 |
| nsc-9273 |
| 108-67-8 |
| sym-trimethylbenzene |
| benzene, 1,3,5-trimethyl- |
| benzene,1,3,5-trimethyl |
| inchi=1/c9h12/c1-7-4-8(2)6-9(3)5-7/h4-6h,1-3h |
| mesitylene, 98% |
| S0658 |
| T0470 |
| AKOS000120144 |
| A801911 |
| NCGC00247999-02 |
| NCGC00247999-01 |
| CHEMBL1797281 |
| dtxsid6026797 , |
| NCGC00259003-01 |
| tox21_300341 |
| NCGC00254430-01 |
| dtxcid506797 |
| cas-108-67-8 |
| tox21_201452 |
| 1,3,5-trimethyl-benzene |
| unii-887l18kq6x |
| 1,3,5-trimethylbenzene [un2325] [flammable liquid] |
| ec 203-604-4 |
| 887l18kq6x , |
| ccris 8147 |
| FT-0606520 |
| STL268905 |
| mesitylene [mi] |
| 2,4,6-trimethylbenzene |
| mesitylene [hsdb] |
| mesitylene [inci] |
| 38574-14-0 |
| un 2325 |
| STR03436 |
| J-002179 |
| J-521685 |
| F0001-0175 |
| symmetrical trimethylbenzene |
| mfcd00008538 |
| mesitylene, analytical standard |
| mesitylene, certified reference material, tracecert(r) |
| mesitylene, purum, >=98.0% (gc) |
| mesitylene, reagent grade, 97% |
| 1,3,5-trimethylbenzene (mesitylene) |
| mesitylene (acd/name 4.0) |
| 1,3, 5-trimethylbenzene |
| Q425161 |
| EN300-19371 |
| Z104473654 |
| mesitelene |
| Excerpt | Reference | Relevance |
|---|---|---|
| "Mesitylene promotes the formation of capsule-like superstructures, whereas toluene results in the formation of helices as intermediates during the course of crystallization." | ( From Capsule to Helix: Guest-Induced Superstructures of Chiral Macrocycle Crystals. Alimi, LO; Cavallo, L; Chand, S; Dey, A; Ghosh, M; Khashab, NM, 2020) | 1.28 |
| Excerpt | Relevance | Reference |
|---|---|---|
| " after dosage show that this substance does not accumulate in the body." | ( THE FATE OF 2,4,6-TRI-(3',5'-DI-TERT.-BUTYL-4'-HYDROXYBENZYL)MESITYLENE (IONOX 330) IN THE DOG AND RAT. CROWNE, RS; HATHWAY, DE; WRIGHT, AS, 1965) | 0.48 |
| Class | Description |
|---|---|
| trimethylbenzene | |
| [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] | |
| Protein | Taxonomy | Measurement | Average (µ) | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
|---|---|---|---|---|---|---|---|
| retinoic acid nuclear receptor alpha variant 1 | Homo sapiens (human) | Potency | 30.4338 | 0.0030 | 41.6115 | 22,387.1992 | AID1159552; AID1159555 |
| estrogen nuclear receptor alpha | Homo sapiens (human) | Potency | 22.9062 | 0.0002 | 29.3054 | 16,493.5996 | AID743069; AID743075 |
| activating transcription factor 6 | Homo sapiens (human) | Potency | 2.1589 | 0.1434 | 27.6121 | 59.8106 | AID1159516 |
| [prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] | |||||||
| Assay ID | Title | Year | Journal | Article |
|---|---|---|---|---|
| AID603957 | Octanol-water partition coefficient, log P of the compound | 2008 | European journal of medicinal chemistry, Apr, Volume: 43, Issue:4 | QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES. |
| [information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023] | ||||
| Timeframe | Studies, This Drug (%) | All Drugs % |
|---|---|---|
| pre-1990 | 9 (14.06) | 18.7374 |
| 1990's | 9 (14.06) | 18.2507 |
| 2000's | 21 (32.81) | 29.6817 |
| 2010's | 21 (32.81) | 24.3611 |
| 2020's | 4 (6.25) | 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 (66.43) All Compounds (24.57) |
| Publication Type | This drug (%) | All Drugs (%) |
|---|---|---|
| Trials | 2 (3.08%) | 5.53% |
| Reviews | 0 (0.00%) | 6.00% |
| Case Studies | 0 (0.00%) | 4.05% |
| Observational | 0 (0.00%) | 0.25% |
| Other | 63 (96.92%) | 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 |
|---|---|---|---|---|---|
| ethylene dichloride ethylene dichloride: RN given refers to 1,2-isomer; structure given in first source. 1,2-dichloroethane : A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. | 2.04 | 1 | 0 | chloroethanes | hepatotoxic agent; mutagen; non-polar solvent |
| 1,2,4-trichlorobenzene 1,2,4-trichlorobenzene : A trichlorobenzene with chloro substituents at positions 1, 2 and 4. | 2.04 | 1 | 0 | trichlorobenzene | |
| benzene [no description available] | 3.42 | 7 | 0 | aromatic annulene; benzenes; volatile organic compound | carcinogenic agent; environmental contaminant; non-polar solvent |
| formic acid formic acid: RN given refers to parent cpd. formic acid : The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. | 2.08 | 1 | 0 | monocarboxylic acid | antibacterial agent; astringent; metabolite; protic solvent; solvent |
| chlorine chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 2.08 | 1 | 0 | halide anion; monoatomic chlorine | cofactor; Escherichia coli metabolite; human metabolite |
| octane Octanes: Eight-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. octane : A straight chain alkane composed of 8 carbon atoms. | 2.04 | 1 | 0 | alkane | xenobiotic |
| guaiacol Guaiacol: An agent thought to have disinfectant properties and used as an expectorant. (From Martindale, The Extra Pharmacopoeia, 30th ed, p747). methylcatechol : Any member of the class of catechols carrying one or more methyl substituents.. guaiacol : A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. | 2.11 | 1 | 0 | guaiacols | disinfectant; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; expectorant; plant metabolite |
| dimethylamine [no description available] | 2.06 | 1 | 0 | methylamines; secondary aliphatic amine | metabolite |
| glycine [no description available] | 1.95 | 1 | 0 | alpha-amino acid; amino acid zwitterion; proteinogenic amino acid; serine family amino acid | EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor; fundamental metabolite; hepatoprotective agent; micronutrient; neurotransmitter; NMDA receptor agonist; nutraceutical |
| 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. | 2.08 | 1 | 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.. | 2.03 | 1 | 0 | diatomic iodine | nutrient |
| methanol Methanol: A colorless, flammable liquid used in the manufacture of FORMALDEHYDE and ACETIC ACID, in chemical synthesis, antifreeze, and as a solvent. Ingestion of methanol is toxic and may cause blindness.. primary alcohol : A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it.. methanol : The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. | 2.02 | 1 | 0 | alkyl alcohol; one-carbon compound; primary alcohol; volatile organic compound | amphiprotic solvent; Escherichia coli metabolite; fuel; human metabolite; mouse metabolite; Mycoplasma genitalium metabolite |
| naphthalene [no description available] | 2.04 | 1 | 0 | naphthalenes; ortho-fused bicyclic arene | apoptosis inhibitor; carcinogenic agent; environmental contaminant; mouse metabolite; plant metabolite; volatile oil component |
| niacinamide nicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. | 2.04 | 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 |
| nitrates Nitrates: Inorganic or organic salts and esters of nitric acid. These compounds contain the NO3- radical. | 2.4 | 2 | 0 | monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species | |
| orotic acid Orotic Acid: An intermediate product in PYRIMIDINE synthesis which plays a role in chemical conversions between DIHYDROFOLATE and TETRAHYDROFOLATE.. orotic acid : A pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6. | 2.04 | 1 | 0 | pyrimidinemonocarboxylic acid | Escherichia coli metabolite; metabolite; mouse metabolite |
| 4-aminobenzoic acid 4-Aminobenzoic Acid: An aminobenzoic acid isomer that combines with pteridine and GLUTAMIC ACID to form FOLIC ACID. The fact that 4-aminobenzoic acid absorbs light throughout the UVB range has also resulted in its use as an ingredient in SUNSCREENS.. 4-ammoniobenzoate : A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.. 4-aminobenzoic acid : An aminobenzoic acid in which the amino group is para to the carboxy group. | 2.04 | 1 | 0 | aminobenzoic acid; aromatic amino-acid zwitterion | allergen; Escherichia coli metabolite; plant metabolite |
| phenanthrene phenanthrene : A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' | 2.04 | 1 | 0 | ortho-fused polycyclic arene; ortho-fused tricyclic hydrocarbon; phenanthrenes | environmental contaminant; mouse metabolite |
| propylene glycol Propylene Glycol: A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations.. propane-1,2-diol : The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. | 2.05 | 1 | 0 | glycol; propane-1,2-diols | allergen; human xenobiotic metabolite; mouse metabolite; protic solvent |
| dimethyl sulfide dimethyl sulfide: structure. dimethyl sulfide : A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae.. methyl sulfide : Any aliphatic sulfide in which at least one of the organyl groups attached to the sulfur is a methyl group. | 2.04 | 1 | 0 | aliphatic sulfide | algal metabolite; bacterial xenobiotic metabolite; EC 3.5.1.4 (amidase) inhibitor; Escherichia coli metabolite; marine metabolite |
| thiamine thiamine(1+) : A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. | 2.04 | 1 | 0 | primary alcohol; vitamin B1 | Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite |
| toluene methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 3.95 | 13 | 0 | methylbenzene; toluenes; volatile organic compound | cholinergic antagonist; fuel additive; neurotoxin; non-polar solvent |
| uracil 2,4-dihydroxypyrimidine: a urinary biomarker for bipolar disorder | 7 | 1 | 0 | pyrimidine nucleobase; pyrimidone | allergen; Daphnia magna metabolite; Escherichia coli metabolite; human metabolite; mouse metabolite; prodrug; Saccharomyces cerevisiae metabolite |
| benzo(a)pyrene Benzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke.. benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic agent; mouse metabolite |
| cetyltrimethylammonium ion Cetrimonium: Cetyltrimethylammonium compound whose salts and derivatives are used primarily as topical antiseptics.. cetyltrimethylammonium ion : A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups. | 2.17 | 1 | 0 | quaternary ammonium ion | |
| 2-propanol 2-Propanol: An isomer of 1-PROPANOL. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic.. propan-2-ol : A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. | 2.15 | 1 | 0 | secondary alcohol; secondary fatty alcohol | protic solvent |
| 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. | 2.04 | 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 |
| quinone benzoquinone : The simplest members of the class of benzoquinones, consisting of cyclohexadiene which is substituted by two oxo groups.. 1,4-benzoquinone : The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene.. quinone : Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included). | 2.03 | 1 | 0 | 1,4-benzoquinones | cofactor; human xenobiotic metabolite; mouse metabolite |
| 4-dichlorobenzene dichlorobenzene : Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions.. 1,4-dichlorobenzene : A dichlorobenzene carrying chloro groups at positions 1 and 4. | 2.04 | 1 | 0 | dichlorobenzene | insecticide |
| phenobarbital Phenobarbital: A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations.. phenobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. | 1.95 | 1 | 0 | barbiturates | anticonvulsant; drug allergen; excitatory amino acid antagonist; sedative |
| procaine Procaine: A local anesthetic of the ester type that has a slow onset and a short duration of action. It is mainly used for infiltration anesthesia, peripheral nerve block, and spinal block. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1016).. procaine : A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. | 2.04 | 1 | 0 | benzoate ester; substituted aniline; tertiary amino compound | central nervous system depressant; drug allergen; local anaesthetic; peripheral nervous system drug |
| thymidine [no description available] | 7.03 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite |
| 1,2,5,6-dibenzanthracene 1,2,5,6-dibenzanthracene: RN given refers to parent cpd | 2.04 | 1 | 0 | ortho-fused polycyclic arene | mutagen |
| carbon tetrachloride Carbon Tetrachloride: A solvent for oils, fats, lacquers, varnishes, rubber waxes, and resins, and a starting material in the manufacturing of organic compounds. Poisoning by inhalation, ingestion or skin absorption is possible and may be fatal. (Merck Index, 11th ed). tetrachloromethane : A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. | 2.43 | 2 | 0 | chlorocarbon; chloromethanes | hepatotoxic agent; refrigerant |
| benz(a)anthracene benz(a)anthracene: 4 fused rings of which one is angular in contrast to the linear NAPHTHACENES. tetraphene : An angular ortho-fused polycyclic arene consisting of four fused benzene rings. | 2.04 | 1 | 0 | ortho-fused polycyclic arene; tetraphenes | |
| 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. | 2.08 | 1 | 0 | pseudohalide anion | EC 1.9.3.1 (cytochrome c oxidase) inhibitor |
| adenosine monophosphate Adenosine Monophosphate: Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. | 2.39 | 2 | 0 | adenosine 5'-phosphate; purine ribonucleoside 5'-monophosphate | adenosine A1 receptor agonist; cofactor; EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.11 (fructose-bisphosphatase) inhibitor; fundamental metabolite; micronutrient; nutraceutical |
| dimethylformamide Dimethylformamide: A formamide in which the amino hydrogens are replaced by methyl groups.. N,N-dimethylformamide : A member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. | 2 | 1 | 0 | formamides; volatile organic compound | geroprotector; hepatotoxic agent; polar aprotic solvent |
| 1,1,1-trichloroethane Trichloroethanes: Chlorinated ethanes which are used extensively as industrial solvents. They have been utilized in numerous home-use products including spot remover preparations and inhalant decongestant sprays. These compounds cause central nervous system and cardiovascular depression and are hepatotoxic. Include 1,1,1- and 1,1,2-isomers.. 1,1,1-trichloroethane : A member of the class of chloroethanes carrying three chloro substituents at position 1. | 2.04 | 1 | 0 | chloroethanes | polar solvent |
| 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. | 2.06 | 1 | 0 | boranes; mononuclear parent hydride | |
| ethyl chloride Ethyl Chloride: A gas that condenses under slight pressure. Because of its low boiling point ethyl chloride sprayed on skin produces an intense cold by evaporation. Cold blocks nerve conduction. Ethyl chloride has been used in surgery but is primarily used to relieve local pain in sports medicine.. chloroethane : The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. | 2.04 | 1 | 0 | chloroethanes | antipruritic drug; inhalation anaesthetic; local anaesthetic |
| trichlorofluoromethane trichlorofluoromethane: refrigerant, aerosol propellant; RN given refers to parent cpd; structure. trichlorofluoromethane : A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. | 2.04 | 1 | 0 | chlorofluorocarbon; halomethane | environmental contaminant; NMR chemical shift reference compound; NMR solvent; refrigerant |
| pentachloroethane [no description available] | 2.04 | 1 | 0 | chloroethanes | non-polar solvent |
| trifluoroacetic acid Trifluoroacetic Acid: A very strong halogenated derivative of acetic acid. It is used in acid catalyzed reactions, especially those where an ester is cleaved in peptide synthesis.. trifluoroacetic acid : A monocarboxylic acid that is the trifluoro derivative of acetic acid. | 2.42 | 2 | 0 | fluoroalkanoic acid | human xenobiotic metabolite; NMR chemical shift reference compound; reagent |
| tetraethoxysilane [no description available] | 2.17 | 1 | 0 | ||
| isopentane [no description available] | 2.04 | 1 | 0 | alkane | refrigerant |
| trichloroethylene Trichloroethylene: A highly volatile inhalation anesthetic used mainly in short surgical procedures where light anesthesia with good analgesia is required. It is also used as an industrial solvent. Prolonged exposure to high concentrations of the vapor can lead to cardiotoxicity and neurological impairment.. triol : A chemical compound containing three hydroxy groups. | 2.04 | 1 | 0 | chloroethenes | inhalation anaesthetic; mouse metabolite |
| 1,1,2,2-tetrachloroethane 1,1,2,2-tetrachloroethane: see also record for tetrachloroethane. 1,1,2,2-tetrachloroethane : A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2. | 2.04 | 1 | 0 | chloroethanes | |
| pantothenic acid Pantothenic Acid: A butyryl-beta-alanine that can also be viewed as pantoic acid complexed with BETA ALANINE. It is incorporated into COENZYME A and protects cells against peroxidative damage by increasing the level of GLUTATHIONE.. pantothenic acid : A member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine.. vitamin B5 : Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B5 deficiency. Deficiency of vitamin B5 is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B5 deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (R)-pantothenic acid and its ionized and salt forms.. (R)-pantothenate : A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group.. (R)-pantothenic acid : A pantothenic acid having R-configuration. | 2.04 | 1 | 0 | pantothenic acid; vitamin B5 | antidote to curare poisoning; geroprotector; human blood serum metabolite |
| acenaphthene [no description available] | 2.04 | 1 | 0 | acenaphthenes | |
| skatole [no description available] | 1.94 | 1 | 0 | methylindole | human metabolite; mammalian metabolite |
| 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione [no description available] | 2.04 | 1 | 0 | flavin | |
| fluorene [no description available] | 2.04 | 1 | 0 | ortho-fused polycyclic arene; ortho-fused tricyclic hydrocarbon | |
| 1,2,3-trichlorobenzene trichlorobenzene: commercial grade of trichlorobenzene containing 70% 1,2,4-trichlorobenzene & 30% 1,2,3-trichlorobenzene; see also record for 1,2,4-trichlorobenzene. trichlorobenzene : Any member of the class of chlorobenzenes carrying three chloro substituents at unspecified positions.. 1,2,3-trichlorobenzene : A trichlorobenzene carrying chloro substituents at positions 1, 2 and 3. | 2.04 | 1 | 0 | trichlorobenzene | |
| hexamethylbenzene hexamethylbenzene : A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups. | 2.04 | 1 | 0 | methylbenzene | |
| 1-methylnaphthalene 1-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 1. | 2.04 | 1 | 0 | methylnaphthalene | carcinogenic agent; plant metabolite |
| 1-chloronaphthalene 1-chloronaphthalene: word preservative; in xylamon the active ingredient is 60% 1-chloronaphthalene; structure in Merck Index, 9th ed, #2126 | 2.04 | 1 | 0 | ||
| quinoxalines quinoxaline : A naphthyridine in which the nitrogens are at positions 1 and 4. | 2.6 | 1 | 0 | mancude organic heterobicyclic parent; naphthyridine; ortho-fused heteroarene | |
| 2-methylnaphthalene 2-methylnaphthalene: RN given refers to parent cpd. 2-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 2. | 2.04 | 1 | 0 | methylnaphthalene | |
| 2-chloronaphthalene 2-chloronaphthalene: structure in first source | 2.04 | 1 | 0 | ||
| naphthacene tetracene : An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. | 2.04 | 1 | 0 | acene; tetracenes | |
| diphenyl diphenyl: RN given refers to unlabeled cpd; structure | 2.44 | 2 | 0 | aromatic fungicide; benzenes; biphenyls | antifungal agrochemical; antimicrobial food preservative |
| benzoyl peroxide Benzoyl Peroxide: A peroxide derivative that has been used topically for BURNS and as a dermatologic agent in the treatment of ACNE and POISON IVY DERMATITIS. It is used also as a bleach in the food industry. | 2 | 1 | 0 | carbonyl compound | |
| 2-xylene 2-xylene: RN given refers to parent cpd. o-xylene : A xylene substituted by methyl groups at positions 1 and 2. | 2.04 | 1 | 0 | xylene | |
| 2-chlorotoluene 2-chlorotoluene: RN given refers to parent cpd | 2.04 | 1 | 0 | ||
| 2-dichlorobenzene 2-dichlorobenzene: structure. 1,2-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 2. | 2.04 | 1 | 0 | dichlorobenzene | hepatotoxic agent; metabolite |
| pseudocumene 1,2,4-trimethylbenzene : A trimethylbenzene carrying methyl groups at positions 1, 2 and 4. | 5.25 | 12 | 1 | trimethylbenzene | neurotoxin |
| durene durene: structure. durene : A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5. | 2.48 | 2 | 0 | tetramethylbenzene | |
| 1,2,4,5-tetrachlorobenzene 1,2,4,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 4 and 5. | 2.04 | 1 | 0 | tetrachlorobenzene | |
| 4-butyrolactone 4-Butyrolactone: One of the FURANS with a carbonyl thereby forming a cyclic lactone. It is an endogenous compound made from gamma-aminobutyrate and is the precursor of gamma-hydroxybutyrate. It is also used as a pharmacological agent and solvent.. tetrahydrofuranone : Any oxolane having an oxo- substituent at any position on the tetrahydrofuran ring.. gamma-butyrolactone : A butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. | 2.11 | 1 | 0 | butan-4-olide | metabolite; neurotoxin |
| furaldehyde Furaldehyde: A heterocyclic compound consisting of a furan where the hydrogen at position 2 is substituted by a formyl group.. furfural : An aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. | 2.08 | 1 | 0 | aldehyde; furans | Maillard reaction product; metabolite |
| tert-butylbenzene [no description available] | 2.04 | 1 | 0 | ||
| cumene cumene : An alkylbenzene that is benzene carrying an isopropyl group. | 2.04 | 1 | 0 | alkylbenzene | |
| 4-cymene 4-cymene: structure. p-cymene : A monoterpene that is toluene substituted by an isopropyl group at position 4. | 2.04 | 1 | 0 | monoterpene; toluenes | human urinary metabolite; plant metabolite; volatile oil component |
| ethylbenzene [no description available] | 8.08 | 5 | 0 | alkylbenzene | |
| 1,2-dihydrostilbene 1,2-dihydrostilbene: intermdiate in biosynthesis of dihydrophenanthrenes from phenylalanine. 1,2-dihydrostilbene : A diphenylethane that is the 1,2-dihydro derivative of stilbene. | 2.04 | 1 | 0 | diphenylethane | |
| n-propylbenzene n-propylbenzene: RN given refers to parent cpd. propylbenzene : An alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group. | 2.04 | 1 | 0 | alkylbenzene | |
| n-butylbenzene butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1. | 2.04 | 1 | 0 | alkylbenzene | |
| 1,4-dibromobenzene [no description available] | 2.04 | 1 | 0 | dibromobenzene | |
| 4-xylene p-xylene : A xylene with methyl groups at positions 1 and 4. | 2.04 | 1 | 0 | xylene | |
| 4-chlorotoluene 4-chlorotoluene: RN given refers to unlabeled cpd | 2.04 | 1 | 0 | monochlorobenzenes | |
| 4-phenylenediamine 4-phenylenediamine: agent hair dye responsible for contact dermatitis; RN given refers to parent cpd. 1,4-phenylenediamine : A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. | 2.08 | 1 | 0 | phenylenediamine | allergen; dye; hapten; reagent |
| ethylene dibromide Ethylene Dibromide: An effective soil fumigant, insecticide, and nematocide. In humans, it causes severe burning of skin and irritation of the eyes and respiratory tract. Prolonged inhalation may cause liver necrosis. It is also used in gasoline. Members of this group have caused liver and lung cancers in rodents. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), 1,2-dibromoethane may reasonably be anticipated to be a carcinogen.. 1,2-dibromoethane : A bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. | 2.04 | 1 | 0 | bromoalkane; bromohydrocarbon | algal metabolite; carcinogenic agent; fumigant; marine metabolite; mouse metabolite; mutagen |
| butane butane : A straight chain alkane composed of 4 carbon atoms. | 2.04 | 1 | 0 | alkane; gas molecular entity | food propellant; refrigerant |
| 1-butene but-1-ene : A butene with unsaturation at position 1. | 2.04 | 1 | 0 | butene | |
| 2-methylpentane Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning. | 2.48 | 2 | 0 | alkane | |
| 3-xylene m-xylene : A xylene carrying methyl groups at positions 1 and 3. | 2.94 | 4 | 0 | xylene | |
| 1,3,5-trichlorobenzene 1,3,5-trichlorobenzene: structure in first source. 1,3,5-trichlorobenzene : A trichlorobenzene carrying chloro substituents at positions 1, 3 and 5. | 2.04 | 1 | 0 | trichlorobenzene | |
| bromobenzene [no description available] | 2.04 | 1 | 0 | bromoarene; bromobenzenes; volatile organic compound | hepatotoxic agent; mouse metabolite; non-polar solvent |
| chlorobenzene [no description available] | 2.04 | 1 | 0 | monochlorobenzenes | solvent |
| pentane Pentanes: Five-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. pentane : A straight chain alkane consisting of 5 carbon atoms. | 2.04 | 1 | 0 | alkane; volatile organic compound | non-polar solvent; refrigerant |
| 1-pentene 1-pentene: structure in first source | 2.04 | 1 | 0 | ||
| butyl chloride butyl chloride: structure | 2.04 | 1 | 0 | ||
| pyrroles 1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. | 2.45 | 2 | 0 | pyrrole; secondary amine | |
| furan furan : A monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31degreeC) colourless liquid. | 2.11 | 1 | 0 | furans; mancude organic heteromonocyclic parent; monocyclic heteroarene | carcinogenic agent; hepatotoxic agent; Maillard reaction product |
| n-hexane hexane : An unbranched alkane containing six carbon atoms. | 2.48 | 2 | 0 | alkane; volatile organic compound | neurotoxin; non-polar solvent |
| cyclohexane Cyclohexane: C6H12. cyclohexane : An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. | 2.44 | 2 | 0 | cycloalkane; volatile organic compound | non-polar solvent |
| cyclohexene cyclohexene : A cycloalkene that is cylohexane with a single double bond. | 2.04 | 1 | 0 | cycloalkene | |
| n-butoxyethanol n-butoxyethanol: RN given refers to parent cpd; structure. 2-butoxyethanol : A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171degreeC) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. | 2.11 | 1 | 0 | glycol ether; primary alcohol | protic solvent |
| nonane iotrochotin: toxin from the Caribbean sponge Iotrochota birotulata, which selectively permeabilizes synaptosomes. nonane : A straight chain alkane composed of 9 carbon atoms. | 2.45 | 2 | 0 | alkane | plant metabolite; volatile oil component |
| hexachlorobenzene Hexachlorobenzene: An agricultural fungicide and seed treatment agent.. hexachlorobenzene : A member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. | 2.04 | 1 | 0 | aromatic fungicide; chlorobenzenes | antifungal agrochemical; carcinogenic agent; persistent organic pollutant |
| anthracene acene : A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement.. acenes : Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives. | 2.04 | 1 | 0 | acene; anthracenes; ortho-fused tricyclic hydrocarbon | |
| ethyl acetate ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 6.97 | 1 | 0 | acetate ester; ethyl ester; volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; metabolite; polar aprotic solvent; Saccharomyces cerevisiae metabolite |
| n-heptane Heptanes: Seven-carbon alkanes with the formula C7H16.. heptane : A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). | 2.04 | 1 | 0 | alkane; volatile organic compound | non-polar solvent; plant metabolite |
| 1,12-benzoperylene 1,12-benzoperylene: structure; see also record for benzoperylene | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | |
| benzo(e)pyrene benzo(e)pyrene: RN given refers to parent cpd. benzo[e]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic agent; mutagen |
| perylene Perylene: A 20-carbon dibenz(de,kl)anthracene that can be viewed as a naphthalene fused to a phenalene or as dinaphthalene. It is used as fluorescent lipid probe in the cytochemistry of membranes and is a polycyclic hydrocarbon pollutant in soil and water. Derivatives may be carcinogenic.. perylene : An ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene; perylenes | |
| benzo(j)fluoranthene benzo(j)fluoranthene: dihydrodiol metabolites identified as mutagens; structure given in first source | 2.04 | 1 | 0 | naphthalenes | |
| benzo(b)fluoranthene benzo[b]fluoranthene : An ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | mutagen |
| fluoranthene fluoranthene: structure. fluoranthene : An ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | |
| benzo(k)fluoranthene [no description available] | 2.04 | 1 | 0 | naphthalenes | |
| triphenylene triphenylene: structure. triphenylene : An ortho-fused polycyclic arene consisting of four fused benzene rings. | 2.46 | 2 | 0 | ortho-fused polycyclic arene | |
| chrysene chrysene: structure in Merck Index, 9th ed, #2252. chrysene : An ortho-fused polycyclic arene found commonly in the coal tar. | 2.04 | 1 | 0 | ortho-fused polycyclic arene | plant metabolite |
| dibenzo(aj)anthracene dibenzo(aj)anthracene: structure in first source | 2.04 | 1 | 0 | phenanthrenes | |
| benzo(a)fluorene benzo(a)fluorene: structure in first source | 2.04 | 1 | 0 | carbotetracyclic compound | |
| benzo(b)fluorene benzo(b)fluorene: structure in first source | 2.04 | 1 | 0 | carbotetracyclic compound | |
| adamantane Adamantane: A tricyclo bridged hydrocarbon. | 2.04 | 1 | 0 | adamantanes; polycyclic alkane | |
| cyclopentane Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution. | 2.04 | 1 | 0 | cycloalkane; cyclopentanes; volatile organic compound | non-polar solvent |
| 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. | 2.11 | 1 | 0 | 1,3-oxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene | |
| cyclooctane [no description available] | 2.04 | 1 | 0 | ||
| diethyl sulfide ethyl sulfide : An aliphatic sulfide in which the sulfur atom is bonded to at least one ethyl group.. diethyl sulfide : An ethyl sulfide compound having two ethyl groups attached to a sulfur atom. | 2.04 | 1 | 0 | ethyl sulfide | |
| trifluoroacetic anhydride [no description available] | 2.04 | 1 | 0 | ||
| silicon carbide silicon carbide: fibers used for reinforcement of porcelain crowns; a feldspathic body (gingival) porcelain; used to coat titanium hip prostheses | 2.06 | 1 | 0 | organosilicon compound | |
| fluorobenzenes Fluorobenzenes: Derivatives of BENZENE that contain FLUORINE.. monofluorobenzene : The simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.. fluorobenzenes : Any fluoroarene that is a benzene or a substituted benzene carrying at least one fluoro group. | 2.04 | 1 | 0 | monofluorobenzenes | NMR chemical shift reference compound |
| cholanthrene cholanthrene: structure given in first source | 2.04 | 1 | 0 | ||
| menadiol [no description available] | 2.04 | 1 | 0 | methylnaphthalenes; naphthalenediols; naphthohydroquinone | |
| 3,5-dimethylbenzoic acid 3,5-dimethylbenzoic acid : A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. | 8.78 | 2 | 1 | dimethylbenzoic acid | |
| hemimellitene hemimellitene: structure. 1,2,3-trimethylbenzene : A trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. | 5.07 | 10 | 1 | trimethylbenzene | neurotoxin; plant metabolite |
| 1-chloropropane 1-chloropropane: structure in first source | 2.04 | 1 | 0 | ||
| 2,2,4-trimethylpentane 2,2,4-trimethylpentane: nephrotoxic. isooctane : An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. | 2.04 | 1 | 0 | alkane; volatile organic compound | fuel additive; nephrotoxin; non-polar solvent |
| 1,3-dichlorobenzene 1,3-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 3. | 2.04 | 1 | 0 | dichlorobenzene | |
| 1-chlorohexane [no description available] | 2.04 | 1 | 0 | ||
| 2-methyl-1,4-benzoquinone cresoquinone: no further information available 6/2003 | 2.03 | 1 | 0 | ||
| 1,4-dimethylnaphthalene 1,4-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 4. | 2.04 | 1 | 0 | dimethylnaphthalene | |
| 2,6-dimethylnaphthalene 2,6-dimethylnaphthalene: RN given refers to parent cpd. 2,6-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 2 and 6. | 2.04 | 1 | 0 | dimethylnaphthalene | environmental contaminant |
| 1,2-dibromobenzene dibromobenzene : Any member of the class of bromobenzenes that consists of a benzene or a substituted benzene ring carrying two bromo groups at unspecified positions. | 2.04 | 1 | 0 | dibromobenzene | |
| iodobenzene iodobenzene: RN given refers to unlabeled parent cpd | 2.04 | 1 | 0 | ||
| 1-hexene 1-hexene: structure in first source. 1-hexene : An alkene that is hexane carrying a double bond at position 1. | 2.04 | 1 | 0 | alkene | |
| pentachlorobenzene pentachlorobenzene: structure. pentachlorobenzene : A member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. | 2.04 | 1 | 0 | pentachlorobenzenes | persistent organic pollutant |
| 2-methylanthracene 2-methylanthracene: structure given in first source | 2.04 | 1 | 0 | ||
| dimethyl disulfide [no description available] | 2.11 | 1 | 0 | organic disulfide | xenobiotic metabolite |
| 1,2,3,4-tetrachlorobenzene 1,2,3,4-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2 , 3 and 4.. tetrachlorobenzene : Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions. | 2.04 | 1 | 0 | tetrachlorobenzene | |
| 1,2,3,5-tetrachlorobenzene 1,2,3,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 5. | 2.04 | 1 | 0 | tetrachlorobenzene | |
| tetramethoxysilane [no description available] | 2.17 | 1 | 0 | ||
| 9-methylanthracene [no description available] | 2.04 | 1 | 0 | ||
| 9,10-dimethylanthracene 9,10-dimethylanthracene: RN given refers to parent ion | 2.04 | 1 | 0 | ||
| undecane undecane : A straight-chain alkane with 11 carbon atoms. | 2.43 | 2 | 0 | alkane | |
| d-alpha tocopherol Vitamin E: A generic descriptor for all TOCOPHEROLS and TOCOTRIENOLS that exhibit ALPHA-TOCOPHEROL activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of ISOPRENOIDS.. tocopherol : A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain.. vitamin E : Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen.. (R,R,R)-alpha-tocopherol : An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. | 2.48 | 2 | 0 | alpha-tocopherol | algal metabolite; antiatherogenic agent; anticoagulant; antioxidant; antiviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunomodulator; micronutrient; nutraceutical; plant metabolite |
| tocopherols [no description available] | 2.08 | 1 | 0 | ||
| 6-methylchrysene 6-methylchrysene: RN given refers to parent cpd; structure given in first source | 2.04 | 1 | 0 | carbopolycyclic compound | |
| decane decane : A straight-chain alkane with 10 carbon atoms. | 2.04 | 1 | 0 | alkane | |
| 12-methylbenzanthracene [no description available] | 2.04 | 1 | 0 | ||
| 2-methylphenanthrene [no description available] | 2.04 | 1 | 0 | ||
| 7-methylbenzanthracene [no description available] | 2.04 | 1 | 0 | ||
| 5-methylchrysene 5-methylchrysene: methylchrysenes in tobacco smoke are suspected to contribute to tumorigenicity of this inhalant; RN given refers to unlabeled cpd; structure | 2.04 | 1 | 0 | carbopolycyclic compound | |
| 5,6-dimethylchrysene 5,6-dimethylchrysene: structure given in first source | 2.04 | 1 | 0 | ||
| 7-ethylbenz(a)anthracene [no description available] | 2.04 | 1 | 0 | ||
| iridium Iridium: A metallic element with the atomic symbol Ir, atomic number 77, and atomic weight 192.22. | 2.11 | 1 | 0 | cobalt 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. | 2.03 | 1 | 0 | metal allergen; nickel group element atom; platinum group metal atom | |
| platinum Platinum: A heavy, soft, whitish metal, resembling tin, with atomic number 78, atomic weight 195.084, symbol Pt. It is used in manufacturing equipment for laboratory and industrial use. It occurs as a black powder (platinum black) and as a spongy substance (spongy platinum) and may have been known in Pliny's time as alutiae. | 2.04 | 1 | 0 | elemental platinum; nickel group element atom; platinum group metal atom | |
| titanium Titanium: A dark-gray, metallic element of widespread distribution but occurring in small amounts with atomic number, 22, atomic weight, 47.867 and symbol, Ti; specific gravity, 4.5; used for fixation of fractures. | 2.13 | 1 | 0 | titanium group element atom | |
| ferric chloride ferric chloride: RN given refers to cpd with MF of Fe-Cl3; used to induce experimental arterial thrombosis to evaluate antithrombotic agents | 2.08 | 1 | 0 | iron coordination entity | astringent; Lewis acid |
| thionyl chloride thionyl chloride: methylating agent; structure given in first source. thionyl chloride : A sulfinyl halide in which both of the halide atoms are chorines. | 2.11 | 1 | 0 | chlorine molecular entity; sulfinyl halide | |
| phosphine phosphane : The simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached.. phosphine : Phosphane (PH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RPH2, R2PH, R3P (R =/= H) are called primary, secondary and tertiary phosphines, respectively. A specific phosphine is preferably named as a substituted phosphane. | 2.06 | 1 | 0 | mononuclear parent hydride; phosphanes; phosphine | carcinogenic agent; fumigant insecticide |
| deuterium Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.94 | 4 | 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. | 2.03 | 1 | 0 | diatomic fluorine; gas molecular entity | NMR chemical shift reference compound |
| poloxalene Poloxalene: A copolymer of polyethylene and polypropylene ether glycol. It is a non-ionic polyol surface-active agent used medically as a fecal softener and in cattle for prevention of bloat.. pluronic : A triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) flanked by two hydrophilic chains of poly(ethylene oxide). | 2.08 | 1 | 0 | epoxide | |
| fluorides [no description available] | 2.08 | 1 | 0 | halide anion; monoatomic fluorine | |
| phenyl acetate phenyl acetate: The ester formed between phenol and acetic acid. Don't confuse with phenylacetic acid derivatives listed under PHENYLACETATES.. phenyl acetate : An acetate ester obtained by the formal condensation of phenol with acetic acid. | 1.97 | 1 | 0 | benzenes; phenyl acetates | |
| 1,4-dioxane 1,4-dioxane: dehydrating agent; polar solvent miscible both with water & most organic solvents. dioxane : Any member of the class of dioxanes that is a cyclohexane in which two carbon atoms are replaced by oxygen atoms.. 1,4-dioxane : A dioxane with oxygen atoms at positions 1 and 4. | 2.06 | 1 | 0 | dioxane; volatile organic compound | carcinogenic agent; metabolite; NMR chemical shift reference compound; non-polar solvent |
| tetrachloroethylene Tetrachloroethylene: A chlorinated hydrocarbon used as an industrial solvent and cooling liquid in electrical transformers. It is a potential carcinogen. | 2.04 | 1 | 0 | chlorocarbon; chloroethenes | nephrotoxic agent |
| dimethylacetamide hallucinogen : Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking.. N,N-dimethylacetamide : A member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. | 2.05 | 1 | 0 | acetamides; monocarboxylic acid amide | human metabolite |
| pyrene pyrene: structure in Merck Index, 9th ed, #7746. pyrene : An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. | 2.46 | 2 | 0 | ortho- and peri-fused polycyclic arene | fluorescent probe; persistent organic pollutant |
| azides Azides: Organic or inorganic compounds that contain the -N3 group.. azide : Any nitrogen molecular entity containing the group -N3. | 2.6 | 1 | 0 | pseudohalide anion | mitochondrial respiratory-chain inhibitor |
| 2,3,4,5-tetrachlorobiphenyl tetrachlorobiphenyl : Any polychlorobiphenyl with molecular formula C12H6Cl4. | 2.04 | 1 | 0 | tetrachlorobenzene; tetrachlorobiphenyl | |
| 2,5-dichlorobiphenyl 2,5-dichlorobiphenyl : A dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. | 2.04 | 1 | 0 | dichlorobenzene; dichlorobiphenyl | |
| 2,4'-dichlorobiphenyl 2,4'-dichlorobiphenyl: RN given refers to unlabeled cpd. 2,4'-dichlorobiphenyl : A dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. | 2.04 | 1 | 0 | dichlorobiphenyl; monochlorobenzenes | |
| 2,4,6-trichlorobiphenyl 2,4,6-trichlorobiphenyl: structure given in first source | 2.04 | 1 | 0 | ||
| glucose, (beta-d)-isomer beta-D-glucose : D-Glucopyranose with beta configuration at the anomeric centre.. (1->4)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->4) linkages.. (1->3)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->3) linkages. | 2.13 | 1 | 0 | D-glucopyranose | epitope; mouse metabolite |
| 1,7-phenanthroline [no description available] | 2.08 | 1 | 0 | phenanthroline | |
| valerates Valerates: Derivatives of valeric acid, including its salts and esters. | 2.11 | 1 | 0 | short-chain fatty acid anion; straight-chain saturated fatty acid anion | plant metabolite |
| etheno-amp [no description available] | 1.96 | 1 | 0 | ||
| biotin vitamin B7 : Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms. | 2.04 | 1 | 0 | biotins; vitamin B7 | coenzyme; cofactor; Escherichia coli metabolite; fundamental metabolite; human metabolite; mouse metabolite; nutraceutical; prosthetic group; Saccharomyces cerevisiae metabolite |
| 1,4-phenylenebis(boronic acid) 1,4-phenylenebis(boronic acid): structure in first source | 2.06 | 1 | 0 | ||
| 5-hydroxymethylfurfural 5-hydroxymethylfurfural: has antisickling activity; HMF is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. 5-hydroxymethylfurfural : A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. | 2.08 | 1 | 0 | arenecarbaldehyde; furans; primary alcohol | indicator; Maillard reaction product |
| 2-chlorobiphenyl 2-chlorobiphenyl: RN from Toxlit. 2-chlorobiphenyl : A monochlorobiphenyl carrying a single chloro substituent at position 2.. monochlorobiphenyl : A chlorobiphenyl carrying a single chloro substituent at unspecified position.. chlorobiphenyl : A chloroarene that consists of a biphenyl skeleton substituted by one or more chloro groups. | 2.04 | 1 | 0 | monochlorobiphenyl | |
| 7-dehydrocholesterol [no description available] | 2.04 | 1 | 0 | 3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; cholestanoid; Delta(5),Delta(7)-sterol | human metabolite; mouse metabolite |
| retinol Vitamin A: Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of CAROTENOIDS found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products.. vitamin A : Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication.. all-trans-retinol : A retinol in which all four exocyclic double bonds have E- (trans-) geometry.. retinol : A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). | 2.04 | 1 | 0 | retinol; vitamin A | human metabolite; mouse metabolite; plant metabolite |
| sesquiterpenes [no description available] | 2.08 | 1 | 0 | ||
| nadp [no description available] | 2.15 | 1 | 0 | ||
| 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. | 2.02 | 1 | 0 | ||
| vitamin d 2 Ergocalciferols: Derivatives of ERGOSTEROL formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. They differ from CHOLECALCIFEROL in having a double bond between C22 and C23 and a methyl group at C24.. vitamin D2 : A vitamin D supplement and has been isolated from alfalfa. | 2.04 | 1 | 0 | hydroxy seco-steroid; seco-ergostane; vitamin D | bone density conservation agent; nutraceutical; plant metabolite; rodenticide |
| cholecalciferol Cholecalciferol: Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24.. calciol : A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. | 2.04 | 1 | 0 | D3 vitamins; hydroxy seco-steroid; seco-cholestane; secondary alcohol; steroid hormone | geroprotector; human metabolite |
| rutin Hydroxyethylrutoside: Monohydroxyethyl derivative of rutin. Peripheral circulation stimulant used in treatment of venous disorders. | 2.04 | 1 | 0 | disaccharide derivative; quercetin O-glucoside; rutinoside; tetrahydroxyflavone | antioxidant; metabolite |
| vitamin k 1 Vitamin K 1: A family of phylloquinones that contains a ring of 2-methyl-1,4-naphthoquinone and an isoprenoid side chain. Members of this group of vitamin K 1 have only one double bond on the proximal isoprene unit. Rich sources of vitamin K 1 include green plants, algae, and photosynthetic bacteria. Vitamin K1 has antihemorrhagic and prothrombogenic activity.. phylloquinone : A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. | 2.04 | 1 | 0 | phylloquinones; vitamin K | cofactor; human metabolite; plant metabolite |
| ligustilide ligustilide: found in Umbelliferae plants; RN given refers to cpd without isomeric designation; structure in first source | 2.11 | 1 | 0 | butenolide | metabolite |
| gallium Gallium: A rare, metallic element designated by the symbol, Ga, atomic number 31, and atomic weight 69.72.. gallium atom : A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq. | 2.04 | 1 | 0 | boron group element atom | |
| phosphorus Phosphorus: A non-metal element that has the atomic symbol P, atomic number 15, and atomic weight 31. It is an essential element that takes part in a broad variety of biochemical reactions. | 2.06 | 1 | 0 | monoatomic phosphorus; nonmetal atom; pnictogen | macronutrient |
| vitamin a2 vitamin A2: RN given refers to cpd without isomeric designation. all-trans-3,4-didehydroretinol : A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. | 2.04 | 1 | 0 | retinoid; vitamin A | human xenobiotic metabolite; marine xenobiotic metabolite; mouse metabolite |
| clovanemagnolol clovanemagnolol: has neuroregenerative activity; isolated from Magnolina obovata | 2.08 | 1 | 0 | ||
| corannulene corannulene: structure in first source | 2.08 | 1 | 0 | ||
| oligonucleotides [no description available] | 1.97 | 1 | 0 | ||
| cellulose DEAE-Cellulose: Cellulose derivative used in chromatography, as ion-exchange material, and for various industrial applications. | 2.08 | 1 | 0 | glycoside | |
| perovskite calcium titanate : A calcium salt with the formula CaTiO3, generally obtained in the form of the mineral perovskite. | 7.13 | 1 | 0 | ||
| chlorophyll a Chlorophyll: Porphyrin derivatives containing magnesium that act to convert light energy in photosynthetic organisms.. chlorophyll : A family of magnesium porphyrins, defined by the presence of a fifth ring beyond the four pyrrole-like rings. The rings can have various side chains which usually include a long phytol chain. | 1.94 | 1 | 0 | chlorophyll; methyl ester | cofactor |
| ascorbic acid Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms. | 2.04 | 1 | 0 | ascorbic acid; vitamin C | coenzyme; cofactor; flour treatment agent; food antioxidant; food colour retention agent; geroprotector; plant metabolite; skin lightening agent |
| folic acid folcysteine: used to promote fertility in chickens. vitamin B9 : Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin. | 2.04 | 1 | 0 | folic acids; N-acyl-amino acid | human metabolite; mouse metabolite; nutrient |
| phenanthrenes Phenanthrenes: POLYCYCLIC AROMATIC HYDROCARBONS composed of three fused BENZENE rings.. phenanthrenes : Any benzenoid aromatic compound that consists of a phenanthrene skeleton and its substituted derivatives thereof. | 2.06 | 1 | 0 |
| Condition | Indicated | Relationship Strength | Studies | Trials |
|---|---|---|---|---|
| Innate Inflammatory Response [description not available] | 0 | 2.31 | 1 | 0 |
| Inflammation A pathological process characterized by injury or destruction of tissues caused by a variety of cytologic and chemical reactions. It is usually manifested by typical signs of pain, heat, redness, swelling, and loss of function. | 0 | 2.31 | 1 | 0 |
| Biliary Fistula Abnormal passage in any organ of the biliary tract or between biliary organs and other organs. | 0 | 1.94 | 1 | 0 |
| Body Weight The mass or quantity of heaviness of an individual. It is expressed by units of pounds or kilograms. | 0 | 2.38 | 2 | 0 |
| Fetal Death Death of the developing young in utero. BIRTH of a dead FETUS is STILLBIRTH. | 0 | 2.02 | 1 | 0 |
| Fetal Resorption The disintegration and assimilation of the dead FETUS in the UTERUS at any stage after the completion of organogenesis which, in humans, is after the 9th week of GESTATION. It does not include embryo resorption (see EMBRYO LOSS). | 0 | 2.02 | 1 | 0 |
| Abnormalities, Drug-Induced Congenital abnormalities caused by medicinal substances or drugs of abuse given to or taken by the mother, or to which she is inadvertently exposed during the manufacture of such substances. The concept excludes abnormalities resulting from exposure to non-medicinal chemicals in the environment. | 0 | 2.02 | 1 | 0 |
| Pregnancy The status during which female mammals carry their developing young (EMBRYOS or FETUSES) in utero before birth, beginning from FERTILIZATION to BIRTH. | 0 | 2.02 | 1 | 0 |
| Disease Models, Animal Naturally-occurring or experimentally-induced animal diseases with pathological processes analogous to human diseases. | 0 | 1.99 | 1 | 0 |
| Nervous System Disorders [description not available] | 0 | 1.99 | 1 | 0 |
| Nervous System Diseases Diseases of the central and peripheral nervous system. This includes disorders of the brain, spinal cord, cranial nerves, peripheral nerves, nerve roots, autonomic nervous system, neuromuscular junction, and muscle. | 0 | 1.99 | 1 | 0 |
| Chromosome-Defective Micronuclei [description not available] | 0 | 1.99 | 1 | 0 |
| Alcohol Abuse [description not available] | 0 | 1.98 | 1 | 0 |
| Alcoholism A primary, chronic disease with genetic, psychosocial, and environmental factors influencing its development and manifestations. The disease is often progressive and fatal. It is characterized by impaired control over drinking, preoccupation with the drug alcohol, use of alcohol despite adverse consequences, and distortions in thinking, most notably denial. Each of these symptoms may be continuous or periodic. (Morse & Flavin for the Joint Commission of the National Council on Alcoholism and Drug Dependence and the American Society of Addiction Medicine to Study the Definition and Criteria for the Diagnosis of Alcoholism: in JAMA 1992;268:1012-4) | 0 | 1.98 | 1 | 0 |