| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
acetic acid
Acetic Acid: Product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed). acetic acid : A simple monocarboxylic acid containing two carbons. | 2.04 | 1 | 0 | monocarboxylic acid | antimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent |
benzoic acid
Benzoic Acid: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid.. benzoic acid : A compound comprising a benzene ring core carrying a carboxylic acid substituent.. aromatic carboxylic acid : Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring. | 2.04 | 1 | 0 | benzoic acids | algal metabolite;
antimicrobial food preservative;
drug allergen;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
human xenobiotic metabolite;
plant 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. | 2.08 | 1 | 0 | elemental hydrogen;
elemental molecule;
gas molecular entity | antioxidant;
electron donor;
food packaging gas;
fuel;
human metabolite |
phenol
[no description available] | 2.04 | 1 | 0 | phenols | antiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite |
propionic acid
propionic acid : A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. | 2.04 | 1 | 0 | saturated fatty acid;
short-chain fatty acid | antifungal drug |
pyridine
azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 2.04 | 1 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
pyruvic acid
Pyruvic Acid: An intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. (From Stedman, 26th ed). pyruvic acid : A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. | 1.97 | 1 | 0 | 2-oxo monocarboxylic acid | cofactor;
fundamental metabolite |
urea
pseudourea: clinical use; structure. isourea : A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. | 1.97 | 1 | 0 | isourea;
monocarboxylic acid amide;
one-carbon compound | Daphnia magna metabolite;
Escherichia coli metabolite;
fertilizer;
flour treatment agent;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
celecoxib
[no description available] | 2.04 | 1 | 0 | organofluorine compound;
pyrazoles;
sulfonamide;
toluenes | cyclooxygenase 2 inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug |
fluoroacetic acid
fluoroacetic acid: N1 same as NM; RN given refers to parent cpd. fluoroacetic acid : A haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. | 2.04 | 1 | 0 | haloacetic acid;
organofluorine compound | EC 4.2.1.3 (aconitate hydratase) inhibitor |
aniline
[no description available] | 2.04 | 1 | 0 | anilines;
primary arylamine | |
ethylamine
ethylamine : A two-carbon primary aliphatic amine. | 2.04 | 1 | 0 | primary aliphatic amine | human metabolite |
trifluoroethanol
Trifluoroethanol: A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications. | 2.04 | 1 | 0 | fluoroalcohol | |
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. | 7.82 | 3 | 0 | fluoroalkanoic acid | human xenobiotic metabolite;
NMR chemical shift reference compound;
reagent |
dichloroacetic acid
[no description available] | 2.68 | 3 | 0 | monocarboxylic acid;
organochlorine compound | astringent;
marine metabolite |
quinoline
[no description available] | 2.04 | 1 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines | |
3-aminobenzotrifluoride
[no description available] | 2.04 | 1 | 0 | | |
3-trifluoromethylphenol
3-trifluoromethylphenol: structure in first source | 2.04 | 1 | 0 | (trifluoromethyl)benzenes | |
propylamine
propylamine : A member of the class of alkylamines that is propane substituted by an amino group at C-1. | 2.04 | 1 | 0 | alkylamines | |
2-picoline
2-picoline: structure in first source. 2-methylpyridine : A methylpyridine carrying a methyl substituent at position 2. | 2.08 | 1 | 0 | methylpyridine | |
n-butylamine
n-butylamine: RN given refers to parent cpd. butan-1-amine : A primary aliphatic amine that is butane substituted by an amino group at position 1. | 2.04 | 1 | 0 | primary aliphatic amine | |
piperidine
[no description available] | 2.04 | 1 | 0 | azacycloalkane;
piperidines;
saturated organic heteromonocyclic parent;
secondary amine | base;
catalyst;
human metabolite;
non-polar solvent;
plant metabolite;
protic solvent;
reagent |
phenformin
Phenformin: A biguanide hypoglycemic agent with actions and uses similar to those of METFORMIN. Although it is generally considered to be associated with an unacceptably high incidence of lactic acidosis, often fatal, it is still available in some countries. (From Martindale, The Extra Pharmacopoeia, 30th ed, p290). phenformin : A member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. | 1.95 | 1 | 0 | biguanides | antineoplastic agent;
geroprotector;
hypoglycemic agent |
1,4-naphthoquinone
naphthoquinone : A polycyclic aromatic ketone metabolite of naphthalene.. 1,4-naphthoquinone : The parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. | 2.08 | 1 | 0 | 1,4-naphthoquinones | |
2-fluoroaniline
2-fluoroaniline: structure given in first source; RN given refers to parent compound. 2-fluoroaniline : A derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate | 2.04 | 1 | 0 | fluoroaniline;
primary arylamine | |
2-fluorophenol
fluorophenol : A halophenol that is any phenol containing one or more covalently bonded fluorine atoms. | 2.04 | 1 | 0 | | |
4-fluoroaniline
4-fluoroaniline: chemical intermediate manufactured by the Halex process; RN given refers to parent cpd; structure given in first source. 4-fluoroaniline : A primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators. | 2.04 | 1 | 0 | fluoroaniline;
primary arylamine | |
4-fluorophenol
4-fluorophenol: structure given in first source. 4-fluorophenol : A fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. | 2.04 | 1 | 0 | fluorophenol;
monofluorobenzenes | |
3-fluoroaniline
3-fluoroaniline: structure given in first source. 3-fluoroaniline : A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. | 2.04 | 1 | 0 | fluoroaniline;
primary arylamine | |
3-fluorophenol
3-fluorophenol: structure in first source | 2.04 | 1 | 0 | | |
2-fluoropyridine
[no description available] | 2.04 | 1 | 0 | | |
trifluoroethylamine
trifluoroethylamine: RN given refers to cpd with unspecified fluorine locants | 2.04 | 1 | 0 | | |
2-fluorobenzoic acid
2-fluorobenzoic acid: RN given refers to parent cpd. 2-fluorobenzoic acid : A 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2.. fluorobenzoic acid : Any benzoic acid carrying at least one fluoro substituent on the benzene ring. Fluorobenzoic acids are important intermediates in the synthesis of antibacterial drugs. | 2.04 | 1 | 0 | 2-halobenzoic acid;
fluorobenzoic acid | |
4-trifluoromethylaniline
4-trifluoromethylaniline : A substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. | 2.04 | 1 | 0 | (trifluoromethyl)benzenes;
substituted aniline | metabolite |
3-fluorobenzoic acid
[no description available] | 2.04 | 1 | 0 | fluorobenzoic acid | |
4-fluorobenzoic acid
[no description available] | 2.04 | 1 | 0 | fluorobenzoic acid | bacterial xenobiotic metabolite |
2-fluoroethylamine
2-fluoroethylamine: structure in first source | 2.04 | 1 | 0 | | |
n,n-dimethylethylamine
[no description available] | 2.04 | 1 | 0 | | |
2-bromopropionic acid, (dl)-isomer
2-bromopropionic acid: RN given refers to cpd without isomeric designation | 2 | 1 | 0 | | |
2-chloropropionic acid
2-chloropropionic acid: RN given refers to parent cpd with specified chlorine locant; structure | 2 | 1 | 0 | | |
acetylcysteine
N-acetyl-L-cysteine : An N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. | 1.97 | 1 | 0 | acetylcysteine;
L-cysteine derivative;
N-acetyl-L-amino acid | antidote to paracetamol poisoning;
antiinfective agent;
antioxidant;
antiviral drug;
ferroptosis inhibitor;
geroprotector;
human metabolite;
mucolytic;
radical scavenger;
vulnerary |
dibromoacetic acid
dibromoacetic acid : A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are replaced by bromo groups. | 2 | 1 | 0 | 2-bromocarboxylic acid;
monocarboxylic acid | apoptosis inducer;
geroprotector;
marine metabolite |
fluorides
[no description available] | 2.01 | 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. | 2.41 | 2 | 0 | benzenes;
phenyl acetates | |
lumiflavin
lumiflavin : A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution. | 2.08 | 1 | 0 | flavin | |
chlorofluoroacetic acid
chlorofluoroacetic acid: structure in first source | 2.41 | 2 | 0 | | |
sc 58125
1-((4-methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole: a COX-2 inhibitor | 2.04 | 1 | 0 | organofluorine compound;
pyrazoles;
sulfone | antineoplastic agent;
cyclooxygenase 2 inhibitor |
bromochloroacetic acid
Keratins: A class of fibrous proteins or scleroproteins that represents the principal constituent of EPIDERMIS; HAIR; NAILS; horny tissues, and the organic matrix of tooth ENAMEL. Two major conformational groups have been characterized, alpha-keratin, whose peptide backbone forms a coiled-coil alpha helical structure consisting of TYPE I KERATIN and a TYPE II KERATIN, and beta-keratin, whose backbone forms a zigzag or pleated sheet structure. alpha-Keratins have been classified into at least 20 subtypes. In addition multiple isoforms of subtypes have been found which may be due to GENE DUPLICATION.. bromochloroacetic acid : A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5degreeC), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. | 2 | 1 | 0 | 2-bromocarboxylic acid;
monocarboxylic acid;
organochlorine compound | |
naphthoquinones
Naphthoquinones: Naphthalene rings which contain two ketone moieties in any position. They can be substituted in any position except at the ketone groups. | 2.08 | 1 | 0 | | |
sitagliptin
sitagliptin : A triazolopyrazine that exhibits hypoglycemic activity. | 2.04 | 1 | 0 | triazolopyrazine;
trifluorobenzene | EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
environmental contaminant;
hypoglycemic agent;
serine proteinase inhibitor;
xenobiotic |
cysteine
Cysteine: A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.. L-cysteinium : The L-enantiomer of cysteinium.. cysteine : A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. | 1.97 | 1 | 0 | cysteinium | fundamental metabolite |
sc 236
4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide: SC58236 = SC236 re email from Harris, Ray 2.04 | 1 | 0 | | | |
l-873724
L-873724: a selective inhibitor of cathepsin K; structure in first source | 2.04 | 1 | 0 | | |
n-(3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide
N-(3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)propanamide: MK-0364 is the (1S,2S)-isomer; a cannabinoid-1 receptor inverse agonist; structure in first source | 2.04 | 1 | 0 | stilbenoid | |
aprepitant
Aprepitant: A morpholine neurokinin-1 (NK1) receptor antagonist that is used in the management of nausea and vomiting caused by DRUG THERAPY, and for the prevention of POSTOPERATIVE NAUSEA AND VOMITING.. aprepitant : A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. | 2.04 | 1 | 0 | (trifluoromethyl)benzenes;
cyclic acetal;
morpholines;
triazoles | antidepressant;
antiemetic;
neurokinin-1 receptor antagonist;
peripheral nervous system drug;
substance P receptor antagonist |
l 742694
L 742694: a neurokinin-1 receptor antagonist; structure given in first source | 2.04 | 1 | 0 | | |