| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
ethylene glycol
Ethylene Glycol: A colorless, odorless, viscous dihydroxy alcohol. It has a sweet taste, but is poisonous if ingested. Ethylene glycol is the most important glycol commercially available and is manufactured on a large scale in the United States. It is used as an antifreeze and coolant, in hydraulic fluids, and in the manufacture of low-freezing dynamites and resins.. ethanediol : Any diol that is ethane or substituted ethane carrying two hydroxy groups.. ethylene glycol : A 1,2-glycol compound produced via reaction of ethylene oxide with water. | 2.11 | 1 | 0 | ethanediol;
glycol | metabolite;
mouse metabolite;
solvent;
toxin |
4-vinylguaiacol
2-methoxy-4-vinylphenol: a germination inhibitor; also an odorant in green tea; structure in first source. 2-methoxy-4-vinylphenol : A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. | 8.19 | 5 | 0 | phenols | flavouring agent;
pheromone;
plant metabolite |
2-cresol
2-cresol: RN given refers to parent cpd. o-cresol : A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. | 2 | 1 | 0 | cresol | human xenobiotic metabolite |
3-methylcatechol
3-methylbenzene-1,2-diol: structure in first source. dihydroxytoluene : Any hydroxytoluene that has two hydroxy substituents. 3-methylcatechol : A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. | 2.31 | 1 | 0 | methylcatechol | bacterial xenobiotic metabolite |
gallic acid
gallate : A trihydroxybenzoate that is the conjugate base of gallic acid. | 2.11 | 1 | 0 | trihydroxybenzoic acid | antineoplastic agent;
antioxidant;
apoptosis inducer;
astringent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
geroprotector;
human xenobiotic metabolite;
plant metabolite |
octanoic acid
octanoic acid: RN given refers to parent cpd; structure in Merck Index, 9th ed, #1764. octanoic acid : A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. | 2.1 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antibacterial agent;
Escherichia coli metabolite;
human metabolite |
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. | 6.21 | 41 | 0 | guaiacols | disinfectant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
expectorant;
plant metabolite |
indole
[no description available] | 2.31 | 1 | 0 | indole;
polycyclic heteroarene | Escherichia coli 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. | 2.11 | 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 |
nitrates
Nitrates: Inorganic or organic salts and esters of nitric acid. These compounds contain the NO3- radical. | 2.17 | 1 | 0 | monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species | |
phenol
[no description available] | 2.44 | 2 | 0 | phenols | antiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite |
pyrogallol
benzenetriol : A triol in which three hydroxy groups are substituted onto a benzene ring. | 2.11 | 1 | 0 | benzenetriol;
phenolic donor | plant metabolite |
sulfur dioxide
Sulfur Dioxide: A highly toxic, colorless, nonflammable gas. It is used as a pharmaceutical aid and antioxidant. It is also an environmental air pollutant. | 2.05 | 1 | 0 | sulfur oxide | Escherichia coli metabolite;
food bleaching agent;
refrigerant |
vanillin
Vanilla: A plant genus of the family ORCHIDACEAE that is the source of the familiar flavoring used in foods and medicines (FLAVORING AGENTS). | 2.74 | 3 | 0 | benzaldehydes;
monomethoxybenzene;
phenols | anti-inflammatory agent;
anticonvulsant;
antioxidant;
flavouring agent;
plant metabolite |
acetovanillone
apocynin : An aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. | 2.41 | 1 | 0 | acetophenones;
aromatic ketone;
methyl ketone | antirheumatic drug;
EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug;
plant metabolite |
4-cresol
4-cresol: RN given refers to parent cpd. p-cresol : A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. | 2 | 1 | 0 | cresol | Escherichia coli metabolite;
human metabolite;
uremic toxin |
potassium chloride
Potassium Chloride: A white crystal or crystalline powder used in BUFFERS; FERTILIZERS; and EXPLOSIVES. It can be used to replenish ELECTROLYTES and restore WATER-ELECTROLYTE BALANCE in treating HYPOKALEMIA.. potassium chloride : A metal chloride salt with a K(+) counterion. | 1.98 | 1 | 0 | inorganic chloride;
inorganic potassium salt;
potassium salt | fertilizer |
phenylethyl alcohol
Phenylethyl Alcohol: An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery.. 2-phenylethanol : A primary alcohol that is ethanol substituted by a phenyl group at position 2. | 2.46 | 2 | 0 | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite |
n-pentanol
n-pentanol: RN given refers to parent cpd. pentan-1-ol : A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. | 2.13 | 1 | 0 | pentanol;
short-chain primary fatty alcohol | human metabolite;
plant metabolite |
camphene
camphene : A monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. | 2.02 | 1 | 0 | carbobicyclic compound;
monoterpene | fragrance;
plant metabolite |
thymol
Thymol: A phenol obtained from thyme oil or other volatile oils used as a stabilizer in pharmaceutical preparations, and as an antiseptic (antibacterial or antifungal) agent.. thymol : A phenol that is a natural monoterpene derivative of cymene. | 2.58 | 2 | 0 | monoterpenoid;
phenols | volatile oil component |
pyrogallol 1,3-dimethyl ether
pyrogallol 1,3-dimethyl ether: structure. 2,6-dimethoxyphenol : A member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. | 2.61 | 2 | 0 | dimethoxybenzene;
phenols | plant metabolite |
creosol
[no description available] | 3.14 | 5 | 0 | methoxybenzenes;
phenols | |
2-chlorophenol
chlorophenol : A halophenol that is any phenol containing one or more covalently bonded chlorine atoms. | 2.31 | 1 | 0 | 2-halophenol;
monochlorophenol | |
furfuryl alcohol
furfuryl alcohol: structure. furfuryl alcohol : A furan bearing a hydroxymethyl substituent at the 2-position. | 2.01 | 1 | 0 | furans;
primary alcohol | Maillard reaction product |
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. | 2.13 | 1 | 0 | aldehyde;
furans | Maillard reaction product;
metabolite |
2-phenylethyl acetate
phenethyl acetate : The acetate ester of 2-phenylethanol. | 2.1 | 1 | 0 | acetate ester | metabolite;
Saccharomyces cerevisiae metabolite |
2-methylbutanoic acid
2-methylbutanoic acid: RN given refers to parent cpd without isomeric designation. 2-methylbutyric acid : A methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. | 2.1 | 1 | 0 | methylbutyric acid | bacterial metabolite;
human metabolite |
hexanoic acid
hexanoic acid : A C6, straight-chain saturated fatty acid. | 2.1 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | human metabolite;
plant metabolite |
4-methylcatechol
[no description available] | 2.58 | 2 | 0 | methylcatechol | antioxidant;
carcinogenic agent;
hapten;
human metabolite;
plant metabolite |
2,3-dimethylphenol
[no description available] | 2.31 | 1 | 0 | | |
1-octen-3-ol
1-octen-3-ol: main flavor component of mushrooms; RN given refers to cpd without isomeric designation; bait for insect vectors (tsetse, sandflies, mosquitoes). oct-1-en-3-ol : An alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It is a major volatile compound present in many mushrooms and fungi. | 2.02 | 1 | 0 | alkenyl alcohol;
medium-chain fatty alcohol | antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component |
n-methylaspartate
N-Methylaspartate: An amino acid that, as the D-isomer, is the defining agonist for the NMDA receptor subtype of glutamate receptors (RECEPTORS, NMDA).. N-methyl-D-aspartic acid : An aspartic acid derivative having an N-methyl substituent and D-configuration. | 2.05 | 1 | 0 | amino dicarboxylic acid;
D-alpha-amino acid;
D-aspartic acid derivative;
secondary amino compound | neurotransmitter agent |
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. | 2.1 | 1 | 0 | titanium group element atom | |
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.44 | 2 | 0 | dihydrogen | |
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. | 2.1 | 1 | 0 | titanium oxides | food colouring |
stannic oxide
tin dioxide : A tin oxide compound consisting of tin(IV) covalently bound to two oxygen atoms. | 2.1 | 1 | 0 | tin oxide | |
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. | 2.1 | 1 | 0 | benzenes;
phenyl acetates | |
4-ethylphenol
4-ethylphenol: RN given refers to parent cpd. 4-ethylphenol : A member of the class of phenols carrying an ethyl substituent at position 4. | 5.89 | 29 | 0 | phenols | fungal xenobiotic metabolite |
isopentyl alcohol
isopentyl alcohol: RN given refers to unlabeled parent cpd. isoamylol : An primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. | 2.13 | 1 | 0 | alkyl alcohol;
primary alcohol;
volatile organic compound | antifungal agent;
Saccharomyces cerevisiae metabolite;
xenobiotic metabolite |
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. | 2.02 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human metabolite;
plant metabolite |
glutamic acid
Glutamic Acid: A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM.. glutamic acid : An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. | 2.03 | 1 | 0 | glutamic acid;
glutamine family amino acid;
L-alpha-amino acid;
proteinogenic amino acid | Escherichia coli metabolite;
ferroptosis inducer;
micronutrient;
mouse metabolite;
neurotransmitter;
nutraceutical |
4-vinylphenol
4-vinylphenol: RN given refers to cpd with locants as specified. 4-hydroxystyrene : A member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. | 2.47 | 2 | 0 | phenols | human urinary metabolite;
human xenobiotic metabolite |
4-ethylcatechol
4-ethylcatechol: structure in first source | 9.21 | 4 | 0 | catechols | |
glucuronic acid
Glucuronic Acid: A sugar acid formed by the oxidation of the C-6 carbon of GLUCOSE. In addition to being a key intermediate metabolite of the uronic acid pathway, glucuronic acid also plays a role in the detoxification of certain drugs and toxins by conjugating with them to form GLUCURONIDES.. D-glucuronic acid : The D-enantiomer of glucuronic acid.. D-glucopyranuronic acid : A D-glucuronic acid in cyclic pyranose form. | 2 | 1 | 0 | D-glucuronic acid | algal metabolite |
caprylates
Caprylates: Derivatives of caprylic acid. Included under this heading are a broad variety of acid forms, salts, esters, and amides that contain a carboxy terminated eight carbon aliphatic structure.. octanoate : A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. | 2.1 | 1 | 0 | fatty acid anion 8:0;
straight-chain saturated fatty acid anion | human metabolite;
Saccharomyces cerevisiae metabolite |
hydroxyl radical
Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent. | 2.17 | 1 | 0 | oxygen hydride;
oxygen radical;
reactive oxygen species | |
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. | 2.11 | 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. | 2.13 | 1 | 0 | arenecarbaldehyde;
furans;
primary alcohol | indicator;
Maillard reaction product |
3-octanone
3-octanone : A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. | 2.02 | 1 | 0 | dialkyl ketone | antifeedant;
biomarker;
fungal metabolite;
human urinary metabolite;
insect attractant;
plant metabolite;
toxin |
ferulic acid
ferulate : A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. | 7.46 | 2 | 0 | ferulic acids | anti-inflammatory agent;
antioxidant;
apoptosis inhibitor;
cardioprotective agent;
MALDI matrix material;
plant metabolite |
isoxanthohumol
isoxanthohumol: structure in first source | 2.31 | 1 | 0 | flavanones | |
isoeugenol
trans-isoeugenol : The trans-stereoisomer of isoeugenol. | 2.31 | 1 | 0 | isoeugenol | plant metabolite |
daidzein
[no description available] | 7.17 | 1 | 0 | 7-hydroxyisoflavones | antineoplastic agent;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
phytoestrogen;
plant metabolite |
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 2.04 | 1 | 0 | organophosphate oxoanion | cofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite |
chitosan
[no description available] | 2.17 | 1 | 0 | | |
coutaric acid
coutaric acid: phenolic compound from grape; structure in first source | 2.08 | 1 | 0 | | |