| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
benzyl alcohol
Benzyl Alcohol: A colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with LIDOCAINE injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutic aid, and in perfumery and flavoring.. hydroxytoluene : Any member of the class of toluenes carrying one or more hydroxy substituents.. benzyl alcohol : An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.. aromatic alcohol : Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.. aromatic primary alcohol : Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. | 2.08 | 1 | 0 | benzyl alcohols | antioxidant;
fragrance;
metabolite;
solvent |
butyric acid
Butyric Acid: A four carbon acid, CH3CH2CH2COOH, with an unpleasant odor that occurs in butter and animal fat as the glycerol ester.. butyrate : A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group.. butyric acid : A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. | 2.17 | 1 | 0 | fatty acid 4:0;
straight-chain saturated fatty acid | human urinary metabolite;
Mycoplasma genitalium metabolite |
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. | 4.08 | 4 | 0 | monocarboxylic acid | antibacterial agent;
astringent;
metabolite;
protic solvent;
solvent |
methane
Methane: The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed). methane : A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). | 2.41 | 1 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
chlorine
chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 2.1 | 1 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human metabolite |
coumarin
2H-chromen-2-one: coumarin derivative | 2.07 | 1 | 0 | coumarins | fluorescent dye;
human metabolite;
plant metabolite |
hippuric acid
hippuric acid: RN given refers to parent cpd; structure in Merck Index, 9th ed, #4591. N-benzoylglycine : An N-acylglycine in which the acyl group is specified as benzoyl. | 2.13 | 1 | 0 | N-acylglycine | human blood serum metabolite;
uremic toxin |
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. | 2.41 | 1 | 0 | sulfoxide;
volatile organic compound | alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger |
formaldehyde
paraform: polymerized formaldehyde; RN given refers to parent cpd; used in root canal therapy | 2.11 | 1 | 0 | aldehyde;
one-carbon compound | allergen;
carcinogenic agent;
disinfectant;
EC 3.5.1.4 (amidase) inhibitor;
environmental contaminant;
Escherichia coli metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
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. | 4.6 | 7 | 0 | elemental hydrogen;
elemental molecule;
gas molecular entity | antioxidant;
electron donor;
food packaging gas;
fuel;
human metabolite |
itaconic acid
itaconic acid : A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. | 2.06 | 1 | 0 | dicarboxylic acid;
dicarboxylic fatty acid;
olefinic compound | fungal metabolite;
human metabolite |
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. | 2.52 | 2 | 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] | 2.02 | 1 | 0 | naphthalenes;
ortho-fused bicyclic arene | apoptosis inhibitor;
carcinogenic agent;
environmental contaminant;
mouse metabolite;
plant metabolite;
volatile oil component |
nickel
Nickel: A trace element with the atomic symbol Ni, atomic number 28, and atomic weight 58.69. It is a cofactor of the enzyme UREASE.. nickel ion : A nickel atom having a net electric charge.. nickel atom : Chemical element (nickel group element atom) with atomic number 28. | 7.57 | 2 | 0 | metal allergen;
nickel group element atom | epitope;
micronutrient |
1-octanol
1-Octanol: A colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). octan-1-ol : An octanol carrying the hydroxy group at position 1. | 2.08 | 1 | 0 | octanol;
primary alcohol | antifungal agent;
bacterial metabolite;
fuel additive;
kairomone;
plant metabolite |
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 1.96 | 1 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
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. | 2.6 | 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. | 2.63 | 2 | 0 | secondary alcohol;
secondary fatty alcohol | protic solvent |
sucrose
Saccharum: A plant genus of the family POACEAE widely cultivated in the tropics for the sweet cane that is processed into sugar. | 2.13 | 1 | 0 | glycosyl glycoside | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening agent |
benzoxazolone
benzoxazolone: RN given refers to parent cpd; structure. 2-benzoxazolinone : A member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. | 2.02 | 1 | 0 | benzoxazole | allelochemical;
phytoalexin |
4-toluenesulfonic acid
4-toluenesulfonic acid: RN given refers to parent cpd; other RNs in 9th CI Form Index. toluene-4-sulfonic acid : An arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. | 2.11 | 1 | 0 | arenesulfonic acid;
toluenes | |
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. | 2.15 | 1 | 0 | aliphatic nitrile;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
NMR chemical shift reference compound;
polar aprotic solvent |
methylethyl ketone
methylethyl ketone: solvent; colorless synthetic resins, smokeless powders; may be irritating to eyes, mucous membranes; may be toxic in high concentrations; structure. butanone : Any ketone that is butane substituted by an oxo group at unspecified position.. butan-2-one : A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. | 1.96 | 1 | 0 | butanone;
dialkyl ketone;
methyl ketone;
volatile organic compound | bacterial metabolite;
polar aprotic solvent |
2-sec-butylphenol
2-sec-butylphenol: RN given refers to parent cpd. 2-sec-butylphenol : A member of the class of phenols that is phenol carrying a butan-2-yl group at position 2. | 2.13 | 1 | 0 | phenols | |
1-methylnaphthalene
1-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 1. | 2.02 | 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 | 2.02 | 1 | 0 | | |
1-naphthol
1-naphthol: RN given refers to parent cpd. 1-naphthol : A naphthol carrying a hydroxy group at position 1.. hydroxynaphthalene : Any member of the class of naphthalenes that is naphthalene carrying one or more hydroxy groups. | 2.02 | 1 | 0 | naphthol | genotoxin;
human xenobiotic metabolite |
2-methylnaphthalene
2-methylnaphthalene: RN given refers to parent cpd. 2-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 2. | 2.02 | 1 | 0 | methylnaphthalene | |
2-methylquinoline
2-methylquinoline: RN given refers to parent cpd. methylquinoline : Any member of the class of quinolines carrying at least one methyl substituent.. quinaldine : A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group. | 2.02 | 1 | 0 | quinolines | |
diphenyl
diphenyl: RN given refers to unlabeled cpd; structure | 2.02 | 1 | 0 | aromatic fungicide;
benzenes;
biphenyls | antifungal agrochemical;
antimicrobial food preservative |
2-methoxynaphthalene
[no description available] | 2.02 | 1 | 0 | naphthalenes | |
2-methyltetrahydrofuran
2-methyltetrahydrofuran: structure in first source | 3.92 | 3 | 0 | | |
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. | 3.58 | 8 | 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. | 4.95 | 10 | 0 | aldehyde;
furans | Maillard reaction product;
metabolite |
n-butylbenzene
butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1. | 2.02 | 1 | 0 | alkylbenzene | |
xi-gamma-Undecalactone
[no description available] | 2.02 | 1 | 0 | lactone | |
caprolactam
Caprolactam: Cyclic amide of caproic acid used in manufacture of synthetic fibers of the polyamide type. Can cause local irritation.. epsilon-caprolactam : A member of the class of caprolactams that is azepane substituted by an oxo group at position 2. | 2.1 | 1 | 0 | caprolactams | human blood serum metabolite |
2-methylpentane
Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning. | 2.36 | 2 | 0 | alkane | |
n-pentanoic acid
n-pentanoic acid: RN given refers to unlabeled parent cpd. valeric acid : A straight-chain saturated fatty acid containing five carbon atoms. | 3.21 | 5 | 0 | short-chain fatty acid;
straight-chain saturated fatty acid | plant metabolite |
2,5-hexanedione
2,5-hexanedione: metabolite of methyl-n-butyl ketone. 2,5-hexanedione : A diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone | 2.36 | 2 | 0 | diketone;
methyl ketone | human xenobiotic metabolite;
neurotoxin |
n-hexane
hexane : An unbranched alkane containing six carbon atoms. | 2.36 | 2 | 0 | alkane;
volatile organic compound | neurotoxin;
non-polar solvent |
1-hexanol
1-hexanol: RN given refers to parent cpd. hexanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of six carbon atoms.. hexan-1-ol : A primary alcohol that is hexane substituted by a hydroxy group at position 1. | 1.96 | 1 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite |
2-naphthol
2-naphthol: RN given refers to parent cpd. 2-naphthol : A naphthol carrying a hydroxy group at position 2.. naphthols : Any hydroxynaphthalene derivative that has a single hydroxy substituent. | 2.02 | 1 | 0 | naphthol | antinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger |
catechin
Catechin: An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.. catechin : Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.. rac-catechin : A racemate comprising equimolar amounts of (+)- and (-)-catechin. (+)-catechin : The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. | 6.26 | 11 | 3 | catechin | antioxidant;
plant metabolite |
indan
indan: structure in first source. indane : An ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. | 2.02 | 1 | 0 | indanes;
ortho-fused bicyclic hydrocarbon | |
coumaran
2,3-dihydrobenzofuran : A member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. | 2.02 | 1 | 0 | 1-benzofurans | metabolite |
butenolide
butenolide: inhibits experimental allergic encephalomyelitis in rats. butenolide : A gamma-lactone that consists of a 2-furanone skeleton and its substituted derivatives. | 2.07 | 1 | 0 | butenolide | |
caprolactone
hexano-6-lactone : A epsilon-lactone that is oxepane substituted by an oxo group at position 2. | 2.47 | 2 | 0 | epsilon-lactone | |
4-hydroxybutyric acid
4-hydroxybutyric acid: was an entry term to Sodium Oxybate (74-98). 4-hydroxybutyric acid : A 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. | 2.6 | 1 | 0 | 4-hydroxy monocarboxylic acid;
hydroxybutyric acid | general anaesthetic;
GHB receptor agonist;
neurotoxin;
sedative |
ethyl levulinate
ethyl levulinate: structure in first source | 2.84 | 3 | 0 | oxo carboxylic acid | |
delta-valerolactone
[no description available] | 2.46 | 2 | 0 | delta-lactone | |
1,4-dimethylnaphthalene
1,4-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 4. | 2.02 | 1 | 0 | dimethylnaphthalene | |
1,2-dimethylnaphthalene
1,2-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 2.. dimethylnaphthalene : Any member of the class of naphthalenes carrying two methyl groups at unspecified positions. | 2.02 | 1 | 0 | dimethylnaphthalene | |
1,6-dimethylnaphthalene
1,6-dimethylnaphthalene: structure in first source | 2.02 | 1 | 0 | dimethylnaphthalene | |
3-hydroxyflavone
3-hydroxyflavone: structure given in first source. flavonol : A monohydroxyflavone that is the 3-hydroxy derivative of flavone. | 2.25 | 1 | 0 | flavonols;
monohydroxyflavone | |
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. | 2.02 | 1 | 0 | dimethylnaphthalene | environmental contaminant |
angelica lactone
angelica lactone: RN given refers to cpd without isomeric designation; structure | 2.63 | 2 | 0 | angelica lactone;
butenolide | |
levulinic acid
levulinic acid: inhibits 5-aminolevulinic acid dehydratase; RN given refers to parent cpd; structure in Merck Index, 9th ed, #5316. 4-oxopentanoic acid : An oxopentanoic acid with the oxo group in the 4-position. | 6.65 | 26 | 0 | oxopentanoic acid;
straight-chain saturated fatty acid | plant metabolite |
methyl n-butyl ketone
Methyl n-Butyl Ketone: An industrial solvent which causes nervous system degeneration. MBK is an acronym often used to refer to it.. hexanone : A ketone that is a hexane carrying an oxo substituent at unspecified position. | 1.96 | 1 | 0 | ketone | |
3-methylquinoline
[no description available] | 2.02 | 1 | 0 | methylquinoline | xenobiotic |
2,5-dimethylfuran
2,5-dimethylfuran: metabolite of n-hexane. 2,5-dimethylfuran : A member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by methyl groups. | 2.36 | 2 | 0 | furans | antifungal agent;
bacterial metabolite;
fuel;
fumigant;
human urinary metabolite;
Maillard reaction product;
plant metabolite |
2-hexanol
hexan-2-ol : A hexanol in which the hydroxy group is at position 2. | 1.96 | 1 | 0 | hexanol;
secondary alcohol | human metabolite;
plant metabolite;
semiochemical |
4-hexanolide
gamma-caprolactone : A gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. | 2.02 | 1 | 0 | butan-4-olide | human blood serum metabolite |
decan-4-olide
gamma-decalactone : A gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. | 2.02 | 1 | 0 | gamma-lactone;
tetrahydrofuranone | anticonvulsant;
flavouring agent;
food additive |
2,6-dimethylquinoline
2,6-dimethylquinoline: from roots of Peucedanum praeruptorum II | 2.02 | 1 | 0 | | |
4-chlorobiphenyl
4-chlorobiphenyl : A monochlorobiphenyl carrying a chloro substituent at position 4. | 2.02 | 1 | 0 | monochlorobiphenyl | |
5-phenylvaleric acid
5-phenylvaleric acid: from Polygonum salicifolium. 5-phenylpentanoic acid : A monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. | 4.63 | 2 | 0 | benzenes;
monocarboxylic acid | |
gamma-dodecalactone
gamma-dodecalactone: structure in first source. gamma-dodecalactone : A gamma-lactone that is oxolan-2-one substituted by an octyl group at position 5. | 2.46 | 2 | 0 | gamma-lactone | bacterial metabolite;
fungal metabolite;
volatile oil component |
disperse red 13
Disperse Red 13: structure in first source | 2.08 | 1 | 0 | | |
iridium
Iridium: A metallic element with the atomic symbol Ir, atomic number 77, and atomic weight 192.22. | 2.08 | 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. | 3.06 | 4 | 0 | metal allergen;
nickel group element atom;
platinum group metal 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. | 3.23 | 5 | 0 | iron 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. | 2.11 | 1 | 0 | titanium group element atom | |
chromium
Chromium: A trace element that plays a role in glucose metabolism. It has the atomic symbol Cr, atomic number 24, and atomic weight 52. According to the Fourth Annual Report on Carcinogens (NTP85-002,1985), chromium and some of its compounds have been listed as known carcinogens.. chromium ion : An chromium atom having a net electric charge.. chromium atom : A chromium group element atom that has atomic number 24. | 2.11 | 1 | 0 | chromium group element atom;
metal allergen | micronutrient |
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. | 2.47 | 2 | 0 | copper group element atom;
elemental gold | |
hafnium
Hafnium: A metal element of atomic number 72 and atomic weight 178.49, symbol Hf. | 2.17 | 1 | 0 | titanium group element atom | |
zirconium
Zirconium: A rather rare metallic element with atomic number 40, atomic weight 91.224, and symbol Zr. | 3.21 | 5 | 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 | 2.1 | 1 | 0 | iron coordination entity | astringent;
Lewis acid |
aluminum sulfate
aluminium sulfate (anhydrous) : An aluminium sulfate that contains no water of crystallisation. | 2.15 | 1 | 0 | aluminium sulfate | |
titanium dioxide
titanium dioxide: used medically as protectant against externally caused irritation & sunlight; high concentrations of dust may cause irritation to respiratory tract; RN given refers to titanium oxide (TiO2); structure. titanium dioxide : A titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. | 2.11 | 1 | 0 | titanium oxides | food colouring |
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. | 2.47 | 2 | 0 | benzenes;
phenyl acetates | |
4-anisaldehyde
4-anisaldehyde: RN given refers to cpd with specified locants for methoxy moieties; structure in Merck, 9th ed, #696. p-methoxybenzaldehyde : A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. | 2.02 | 1 | 0 | benzaldehydes | bacterial metabolite;
human urinary metabolite;
insect repellent;
plant metabolite |
alkenes
[no description available] | 2.25 | 1 | 0 | | |
epigallocatechin gallate
epigallocatechin gallate: a steroid 5alpha-reductase inhibitor and antimutagen in green tea (Camellia sinensis). (-)-epigallocatechin 3-gallate : A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. | 2.8 | 3 | 0 | flavans;
gallate ester;
polyphenol | antineoplastic agent;
antioxidant;
apoptosis inducer;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent;
plant metabolite |
gallocatechol
gallocatechol: structure give in first source; RN given for (trans-(+-))-omer; inhibits DNA-dependent DNA & RNA polymerases. (+)-gallocatechin : A gallocatechin that has (2R,3S)-configuration. It is found in green tea and bananas.. gallocatechin : A catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomer). It is isolated from Acacia mearnsii. | 2.1 | 1 | 0 | gallocatechin | antioxidant;
metabolite;
radical scavenger |
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. | 2.13 | 1 | 0 | 1,2,3-triazole | |
2-pyrone
2-pyrone: structure in first source. pyranone : Any of a class of cyclic chemical compounds that contain an unsaturated six-membered ring with one ring oxygen atom and an oxo substituent. | 2.07 | 1 | 0 | 2-pyranones | |
2(3h)-benzofuranone
2(3H)-benzofuranone: structure in first source | 2.02 | 1 | 0 | | |
methyl levulinate
methyl levulinate: structure in first source | 2.52 | 2 | 0 | oxo carboxylic acid | |
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. | 2.02 | 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. | 7.76 | 2 | 0 | cobalt group element atom;
metal allergen | micronutrient |
procyanidin
Proanthocyanidins: Dimers and oligomers of flavan-3-ol units (CATECHIN analogs) linked mainly through C4 to C8 bonds to leucoanthocyanidins. They are structurally similar to ANTHOCYANINS but are the result of a different fork in biosynthetic pathways. | 4.54 | 4 | 1 | proanthocyanidin | |
4-hydroxyvaleric acid
[no description available] | 2.49 | 2 | 0 | hydroxy fatty acid | |
valerates
Valerates: Derivatives of valeric acid, including its salts and esters. | 3.14 | 5 | 0 | short-chain fatty acid anion;
straight-chain saturated fatty acid anion | plant metabolite |
xylose
xylopyranose: structure in first source | 8.22 | 5 | 0 | D-xylose | |
lignin
Lignin: The most abundant natural aromatic organic polymer found in all vascular plants. Lignin together with cellulose and hemicellulose are the major cell wall components of the fibers of all wood and grass species. Lignin is composed of coniferyl, p-coumaryl, and sinapyl alcohols in varying ratios in different plant species. (From Merck Index, 11th ed). lignin : A polyphenylpropanoid derived from three monolignol monomers: trans-p-coumaryl alcohol, coniferol and trans-sinapyl alcohol. There is extensive cross-linking and no defined primary structure. | 5.84 | 15 | 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. | 2.52 | 2 | 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. | 2.02 | 1 | 0 | monochlorobiphenyl | |
cellulase
Cellulase: An endocellulase with specificity for the hydrolysis of 1,4-beta-glucosidic linkages in CELLULOSE, lichenin, and cereal beta-glucans.. beta-cellotriose : A cellotriose with a beta-configuration at the anomeric position. | 2.17 | 1 | 0 | cellotriose | |
betadex
beta-Cyclodextrins: Cyclic GLUCANS consisting of seven (7) glucopyranose units linked by 1,4-glycosidic bonds. | 2.21 | 1 | 0 | cyclodextrin | |
ergosterol
[no description available] | 2.17 | 1 | 0 | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
ergostanoid;
phytosterols | fungal metabolite;
Saccharomyces cerevisiae metabolite |
2-hydroxycinnamic acid
trans-2-coumaric acid : The trans-isomer of 2-coumaric acid.. 2-coumaric acid : A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. | 2.07 | 1 | 0 | 2-coumaric acid;
phenols | antioxidant;
metabolite |
glycosides
[no description available] | 2 | 1 | 0 | | |
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. | 2.02 | 1 | 0 | N-alkylpyrrolidine;
pyridines;
pyrrolidin-2-ones;
pyrrolidine alkaloid | antidepressant;
biomarker;
human xenobiotic metabolite;
plant metabolite |
flavan-3-ol
flavan-3-ol: structure in first source | 7.09 | 7 | 1 | hydroxyflavonoid | |
quercetin
[no description available] | 2.15 | 1 | 0 | 7-hydroxyflavonol;
pentahydroxyflavone | antibacterial agent;
antineoplastic agent;
antioxidant;
Aurora kinase inhibitor;
chelator;
EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor;
geroprotector;
phytoestrogen;
plant metabolite;
protein kinase inhibitor;
radical scavenger |
lead
Lead: A soft, grayish metal with poisonous salts; atomic number 82, atomic weight 207.2, symbol Pb. | 2.08 | 1 | 0 | carbon group element atom;
elemental lead;
metal atom | neurotoxin |
2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid
2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid: chromogen in glucose oxidase-peroxidase method for determining serum glucose; used in free radical scavenging assays; structure in first source | 2.06 | 1 | 0 | | |
zeolites
[no description available] | 2.81 | 3 | 0 | | |
aluminum oxide
Aluminum Oxide: An oxide of aluminum, occurring in nature as various minerals such as bauxite, corundum, etc. It is used as an adsorbent, desiccating agent, and catalyst, and in the manufacture of dental cements and refractories. | 2.49 | 2 | 0 | | |
cellulose
DEAE-Cellulose: Cellulose derivative used in chromatography, as ion-exchange material, and for various industrial applications. | 4.11 | 13 | 0 | glycoside | |
sodium oxybate
Sodium Oxybate: The sodium salt of 4-hydroxybutyric acid. It is used for both induction and maintenance of ANESTHESIA. | 2.98 | 4 | 0 | | |
piperidines
Piperidines: A family of hexahydropyridines. | 2.21 | 1 | 0 | | |