| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
4-hydroxybenzoic acid
4-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. | 1.98 | 1 | 0 | monohydroxybenzoic acid | algal metabolite;
plant metabolite |
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 |
anthranilic acid
anthranilic acid: RN given refers to parent cpd; structure in Negwer, 5th ed, #565. anthranilic acid : An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. | 1.98 | 1 | 0 | aminobenzoic acid | human metabolite;
mouse metabolite |
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. | 2.68 | 3 | 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 |
catechol
[no description available] | 1.97 | 1 | 0 | catechols | allelochemical;
genotoxin;
plant metabolite |
3-chlorobenzoic acid
[no description available] | 1.98 | 1 | 0 | monochlorobenzoic acid | drug 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. | 1.98 | 1 | 0 | aminobenzoic acid;
aromatic amino-acid zwitterion | allergen;
Escherichia coli metabolite;
plant 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 |
2,4-dichlorophenoxyacetic acid
2,4-Dichlorophenoxyacetic Acid: An herbicide with irritant effects on the eye and the gastrointestinal system.. 2,4-D : A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. | 3.06 | 1 | 0 | chlorophenoxyacetic acid;
dichlorobenzene | agrochemical;
defoliant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
environmental contaminant;
phenoxy herbicide;
synthetic auxin |
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 |
2,6-dichlorobenzoic acid
2,6-dichlorobenzoic acid : A chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. | 1.98 | 1 | 0 | chlorobenzoic acid;
dichlorobenzene | bacterial xenobiotic metabolite |
2,5-dichlorobenzoic acid
2,5-dichlorobenzoic acid : A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. | 1.98 | 1 | 0 | chlorobenzoic acid;
dichlorobenzene | |
3,4-dichlorobenzoic acid
3,4-dichlorobenzoic acid: structure given in first source. 3,4-dichlorobenzoic acid : A chlorobenzoic acid carrying chloro substituents at positions 3 and 4. | 2.42 | 2 | 0 | chlorobenzoic acid | |
4-nitrobenzoic acid
4-nitrobenzoic acid: RN given refers to parent cpd. 4-nitrobenzoic acid : A nitrobenzoic acid having the nitro group at the 4-position. | 1.98 | 1 | 0 | nitrobenzoic acid | |
aniline
[no description available] | 2.04 | 1 | 0 | anilines;
primary arylamine | |
4-chlorobenzoic acid
4-chlorobenzoic acid: RN given refers to parent cpd. 4-chlorobenzoic acid : A monochlorobenzoic acid carrying a chloro substituent at position 4. | 1.98 | 1 | 0 | monochlorobenzoic acid | bacterial xenobiotic metabolite |
ethylamine
ethylamine : A two-carbon primary aliphatic amine. | 2.04 | 1 | 0 | primary aliphatic amine | human metabolite |
methylene chloride
Methylene Chloride: A chlorinated hydrocarbon that has been used as an inhalation anesthetic and acts as a narcotic in high concentrations. Its primary use is as a solvent in manufacturing and food technology.. dichloromethane : A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. | 2.04 | 1 | 0 | chloromethanes;
volatile organic compound | carcinogenic agent;
polar aprotic solvent;
refrigerant |
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. | 2.04 | 1 | 0 | fluoroalkanoic acid | human xenobiotic metabolite;
NMR chemical shift reference compound;
reagent |
1-naphthoic acid
naphthoic acid : An aromatic carboxylic acid that consists of a naphthalene skeleton substituted by one or more carboxy groups. | 1.98 | 1 | 0 | naphthoic acid | bacterial xenobiotic metabolite;
fungal xenobiotic metabolite |
2-iodobenzoic acid
iodobenzoic acid : A member of the class of benzoic acids that is benzoic acid bearing at least one iodo substituent. | 1.98 | 1 | 0 | 2-halobenzoic acid;
iodobenzoic acid | |
2,3,5-triiodobenzoic acid
2,3,5-triiodobenzoic acid: inhibitor of auxin transport; RN given refers to parent cpd. 2,3,5-triiodobenzoic acid : A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. | 1.98 | 1 | 0 | benzoic acids;
organoiodine compound | antiauxins |
quinoline
[no description available] | 2.04 | 1 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines | |
2-naphthoic acid
2-naphthoic acid: RN given refers to parent cpd. 2-naphthoic acid : A naphthoic acid that is naphthalene carrying a carboxy group at position 2. | 1.98 | 1 | 0 | naphthoic acid | mouse metabolite;
xenobiotic metabolite |
3-aminobenzotrifluoride
[no description available] | 2.04 | 1 | 0 | | |
3-trifluoromethylphenol
3-trifluoromethylphenol: structure in first source | 2.04 | 1 | 0 | (trifluoromethyl)benzenes | |
4-tert-butylbenzoic acid
4-tert-butylbenzoic acid: RN given refers to parent cpd | 1.98 | 1 | 0 | alkylbenzene | |
3-toluic acid
3-toluic acid: RN given refers to parent cpd; structure | 1.98 | 1 | 0 | methylbenzoic acid | human xenobiotic metabolite |
3-aminobenzoic acid
3-aminobenzoic acid: RN given refers to parent cpd. 3-aminobenzoic acid : An aminobenzoic acid carrying an amino group at position 3. | 1.98 | 1 | 0 | aminobenzoic acid | |
3-hydroxybenzoic acid
3-hydroxybenzoic acid: RN given refers to parent cpd. 3-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. | 1.98 | 1 | 0 | monohydroxybenzoic acid | bacterial metabolite;
plant metabolite |
4-toluic acid
4-toluic acid: RN given refers to parent cpd; structure. p-toluic acid : A methylbenzoic acid in which the methyl substituent is located at position 4. | 1.98 | 1 | 0 | methylbenzoic acid | |
4-anisic acid
4-methoxybenzoic acid: structure in first source. 4-methoxybenzoic acid : A methoxybenzoic acid substituted with a methoxy group at position C-4. | 1.98 | 1 | 0 | methoxybenzoic acid | plant metabolite |
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 | |
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 |
2-toluic acid
2-toluic acid: RN given refers to parent cpd; structure. o-toluic acid : A methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. | 1.98 | 1 | 0 | methylbenzoic acid | xenobiotic metabolite |
2-chlorobenzoic acid
2-chlorobenzoic acid: RN given refers to parent cpd. chlorobenzoic acid : Any member of the class of benzoic acids in which the benzene ring is substituted by at least one chloro group.. 2-chlorobenzoic acid : A monochlorobenzoic acid having the chloro group at the 2-position. | 2.38 | 2 | 0 | 2-halobenzoic acid;
monochlorobenzoic acid | plant hormone;
plant metabolite |
3-nitrobenzoic acid
3-nitrobenzoic acid: RN given refers to parent cpd | 1.98 | 1 | 0 | | |
carzenide
[no description available] | 1.98 | 1 | 0 | sulfonamide | |
acridines
Acridines: Compounds that include the structure of acridine.. acridine : A polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. | 2.15 | 1 | 0 | acridines;
mancude organic heterotricyclic parent;
polycyclic heteroarene | genotoxin |
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. | 2.44 | 2 | 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 | | |
difluoroacetic acid
[no description available] | 2.04 | 1 | 0 | monocarboxylic acid;
organofluorine compound | |
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 |
4-(trifluoromethyl)benzoic acid
4-trifluoromethylbenzoic acid : A benzoic acid carrying a 4-trifluoromethyl substituent. | 1.98 | 1 | 0 | (trifluoromethyl)benzenes;
benzoic acids | |
3-fluorobenzoic acid
[no description available] | 3.09 | 5 | 0 | fluorobenzoic acid | |
4-fluorobenzoic acid
[no description available] | 3.24 | 6 | 0 | fluorobenzoic acid | bacterial xenobiotic metabolite |
2-fluoroethylamine
2-fluoroethylamine: structure in first source | 2.04 | 1 | 0 | | |
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. | 2.02 | 1 | 0 | monofluorobenzenes | NMR chemical shift reference compound |
cumic acid
cumic acid : A member of the class of benzoic acids that is cumene substituted by at least one carboxy group.. p-cumic acid : A cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. | 1.98 | 1 | 0 | cumic acid | plant metabolite |
3-methoxybenzoic acid
[no description available] | 1.98 | 1 | 0 | methoxybenzoic acid | flavouring agent;
human urinary metabolite |
4-bromobenzoic acid
4-bromobenzoic acid : A bromobenzoic acid carrying a single bromo subsituent at the 4-position. | 1.98 | 1 | 0 | bromobenzoic acid | |
n,n-dimethylethylamine
[no description available] | 2.04 | 1 | 0 | | |
3-iodobenzoate
3-iodobenzoic acid: RN given refers to unlabeled parent cpd. 3-iodobenzoic acid : An iodobenzoic acid with a single iodo substituent placed at the 3-position. | 1.98 | 1 | 0 | iodobenzoic acid | |
4-ethylbenzoic acid
[no description available] | 1.98 | 1 | 0 | benzoic acids | |
4-cyanobenzoic acid
[no description available] | 1.98 | 1 | 0 | | |
4-carboxybenzaladehyde
4-formylbenzoic acid : A member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 4. | 1.98 | 1 | 0 | benzaldehydes;
benzoic acids;
monocarboxylic acid | plant metabolite |
4-(dimethylamino)benzoic acid
[no description available] | 1.98 | 1 | 0 | | |
durapatite
Durapatite: The mineral component of bones and teeth; it has been used therapeutically as a prosthetic aid and in the prevention and treatment of osteoporosis.. hydroxylapatite : A phosphate mineral with the formula Ca5(PO4)3(OH). | 2 | 1 | 0 | | |
fluorescein-5-isothiocyanate
Fluorescein-5-isothiocyanate: Fluorescent probe capable of being conjugated to tissue and proteins. It is used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques.. fluorescein 5-isothiocyanate : The 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques. | 2.02 | 1 | 0 | fluorescein isothiocyanate | |
acedoben
4-acetamidobenzoic acid : A amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. | 1.98 | 1 | 0 | amidobenzoic acid | |
yttrium
Yttrium: An element of the rare earth family of metals. It has the atomic symbol Y, atomic number 39, and atomic weight 88.91. In conjunction with other rare earths, yttrium is used as a phosphor in television receivers and is a component of the yttrium-aluminum garnet (YAG) lasers. | 2.1 | 1 | 0 | d-block element atom;
rare earth metal atom;
scandium group element atom | |
tricalcium phosphate
tricalcium phosphate: a form of tricalcium phosphate used as bioceramic bone replacement material; see also records for alpha-tricalcium phosphate, beta-tricalcium phosphate, calcium phosphate; apatitic tricalcium phosphate Ca9(HPO4)(PO4)5(OH) is the calcium orthophosphate leading to beta tricalcium phosphate Ca3(PO4)2 (b-TCP). calcium phosphate : A calcium salt composed of calcium and phosphate/diphosphate ions; present in milk and used for the mineralisation of calcified tissues. | 2 | 1 | 0 | calcium phosphate | |
fluorides
[no description available] | 2.39 | 2 | 0 | halide anion;
monoatomic fluorine | |
3-acetamidobenzoic acid
N-acetyl-m-aminobenzoic acid: from Solanum laciniatum; structure in first source | 1.98 | 1 | 0 | | |
4-aminomethylbenzoic acid
[no description available] | 1.98 | 1 | 0 | benzoic acids | |
3-(dimethylamino)benzoic acid
3-(dimethylamino)benzoic acid: RN given refers to parent cpd | 1.98 | 1 | 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 |
4-propylbenzoic acid
[no description available] | 1.98 | 1 | 0 | alkylbenzene | |
4-azidobenzoic acid
[no description available] | 1.98 | 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 |
sulfur
Sulfur: An element that is a member of the chalcogen family. It has an atomic symbol S, atomic number 16, and atomic weight [32.059; 32.076]. It is found in the amino acids cysteine and methionine. | 2.15 | 1 | 0 | chalcogen;
nonmetal atom | macronutrient |
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 | | |