4-bromobenzoic acid profile

4-Bromobenzoic acid is a white solid organic compound used in various applications. It can be synthesized by bromination of benzoic acid. Its importance lies in its role as a precursor for other organic compounds, particularly in the pharmaceutical industry. It is often studied due to its potential biological activities and applications. For example, it is used in the synthesis of pharmaceuticals such as anti-inflammatory drugs, antibacterial agents, and anti-tumor drugs.'

4-bromobenzoic acid : A bromobenzoic acid carrying a single bromo subsituent at the 4-position. [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	11464
CHEMBL ID	22051
CHEBI ID	60698
SCHEMBL ID	71380

Synonym
p-carboxybromobenzene
einecs 209-581-7
brn 1906923
p-bromobenzenecarboxylic acid
ai3-08859
nsc 17582
benzoic acid, p-bromo-
4-bromobenzoic acid
586-76-5
benzoic acid, 4-bromo-
nsc17582
p-bromobenzoic acid
nsc-17582
inchi=1/c7h5bro2/c8-6-3-1-5(2-4-6)7(9)10/h1-4h,(h,9,10
STK301567
nsc-176126
nsc-143357
4-bromobenzoic acid, 98%
B-5782
B0553
4-bromo-benzoic acid
CHEMBL22051
AKOS000118916
Z82 ,
4-carboxybromobenzene
4-brom-benzoesaeure
CHEBI:60698 ,
4-09-00-01017 (beilstein handbook reference)
6992p6102o ,
unii-6992p6102o
FT-0649860
PS-5301
AM20050209
4-bromobenzoic acid [mi]
bromobenzoic acid, p-
4-bromobenzenecarboxylic acid
AE-641/00396064
SCHEMBL71380
AB00376738-03
para bromo benzoic acid
4-bromophenylcarboxylic acid
4-bromo benzoic acid
4- bromobenzoic acid
4-brom-benzoic acid
4bromo-benzoic acid
DTXSID7060413
F2191-0080
W-105369
STR02440
BP-31040
mfcd00002529
Z57127530
4-bromobenzoic acid, vetec(tm) reagent grade, 98%
CS-W020100
4-bromobenzoic acid (1)
bdbm239163
SY001067
NCGC00340397-01
Q18472729
4-brombenzoic acid
4-bromobenzoicacid
EN300-18038
mfcd06658868
SY345159

Class	Description
bromobenzoic acid	Any benzoic acid carrying at least one bromo substituent on the benzene ring.
[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	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
Beta-carbonic anhydrase 1	Mycobacterium tuberculosis H37Rv	Ki	2.5133	0.0048	3.3841	9.8400	AID1803218
Carbonic anhydrase 2	Mycobacterium tuberculosis H37Rv	Ki	2.5133	0.0090	2.2096	9.8400	AID1803218
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Assay ID	Title	Year	Journal	Article
AID1145605	Octanol-water partition coefficient, log P of the compound	1977	Journal of medicinal chemistry, Jan, Volume: 20, Issue:1	Use of distribution coefficients in quantitative structure-activity relationships.
AID1145616	Increase in membrane potential in mollusc neurons assessed as conductance of potassium at pH 7.8 relative to salicylic acid	1977	Journal of medicinal chemistry, Jan, Volume: 20, Issue:1	Use of distribution coefficients in quantitative structure-activity relationships.
AID28731	Partition coefficient (logD2.0)	1992	Journal of medicinal chemistry, Sep-04, Volume: 35, Issue:18	Energy aspects of oil/water partition leading to the novel hydrophobic parameters for the analysis of quantitative structure-activity relationships.
AID1145614	Dissociation constant, pKa of the compound	1977	Journal of medicinal chemistry, Jan, Volume: 20, Issue:1	Use of distribution coefficients in quantitative structure-activity relationships.
AID125426	Compound was tested for toxicity, calculated from isotoxic concentrations of substituted benzoic acids for 50% mortality of mosquito	1983	Journal of medicinal chemistry, Sep, Volume: 26, Issue:9	Ion-sensitive electrode potentiometry of organic anions: application to quantitative structure-activity relationships.
AID226478	Hammett constant was evaluated	1996	Journal of medicinal chemistry, May-24, Volume: 39, Issue:11	Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition.
AID226477	Hammett constant was determined	1993	Journal of medicinal chemistry, Oct-01, Volume: 36, Issue:20	QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods.
AID1145615	Dissociation constant, pKa of the compound at pH 7.8	1977	Journal of medicinal chemistry, Jan, Volume: 20, Issue:1	Use of distribution coefficients in quantitative structure-activity relationships.
AID28691	log LD50 was determined	1992	Journal of medicinal chemistry, Sep-04, Volume: 35, Issue:18	Energy aspects of oil/water partition leading to the novel hydrophobic parameters for the analysis of quantitative structure-activity relationships.
AID28497	log (1/C') was determined	1992	Journal of medicinal chemistry, Sep-04, Volume: 35, Issue:18	Energy aspects of oil/water partition leading to the novel hydrophobic parameters for the analysis of quantitative structure-activity relationships.
AID1145607	Octanol-aqueous phase distribution coefficient, log D of the compound	1977	Journal of medicinal chemistry, Jan, Volume: 20, Issue:1	Use of distribution coefficients in quantitative structure-activity relationships.
AID1803218	CA Inhibition Assay from Article 10.3109/14756366.2011.650168: \\Inhibition of the u00DF-class carbonic anhydrases from Mycobacterium tuberculosis with carboxylic acids.\\	2013	Journal of enzyme inhibition and medicinal chemistry, Apr, Volume: 28, Issue:2	Inhibition of the β-class carbonic anhydrases from Mycobacterium tuberculosis with carboxylic acids.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	2 (33.33)	18.7374
1990's	3 (50.00)	18.2507
2000's	0 (0.00)	29.6817
2010's	1 (16.67)	24.3611
2020's	0 (0.00)	2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Publication Type	This drug (%)	All Drugs (%)
Trials	0 (0.00%)	5.53%
Reviews	0 (0.00%)	6.00%
Case Studies	0 (0.00%)	4.05%
Observational	0 (0.00%)	0.25%
Other	6 (100.00%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Substance	Relationship Strength	Studies	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.	2.89	4	monohydroxybenzoic acid	algal metabolite; plant metabolite
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	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.	2.89	4	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
salicylic acid Scalp: The outer covering of the calvaria. It is composed of several layers: SKIN; subcutaneous connective tissue; the occipitofrontal muscle which includes the tendinous galea aponeurotica; loose connective tissue; and the pericranium (the PERIOSTEUM of the SKULL).	1.95	1	monohydroxybenzoic acid	algal metabolite; antifungal agent; antiinfective agent; EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor; keratolytic drug; plant hormone; 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.	1.96	1	medium-chain fatty acid; straight-chain saturated fatty acid	antibacterial agent; Escherichia coli metabolite; human metabolite
3-chlorobenzoic acid [no description available]	3.07	5	monochlorobenzoic acid	drug metabolite
imidazole imidazole: RN given refers to parent cpd. 1H-imidazole : An imidazole tautomer which has the migrating hydrogen at position 1.	1.99	1	imidazole
acetanilide acetanilide: a phenylacetamide; use ACETANILIDES for the plural group meaning of the singular term. N-phenylacetamide : A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group.	1.95	1	acetamides; anilide	analgesic
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.	2.67	3	aminobenzoic acid; aromatic amino-acid zwitterion	allergen; Escherichia coli metabolite; plant metabolite
4-nitrophenol 4-nitrophenol: RN given refers to parent cpd. mononitrophenol : A nitrophenol that is phenol carrying a single nitro substituent at unspecified position.. 4-nitrophenol : A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group.	1.95	1	4-nitrophenols	human xenobiotic metabolite; mouse metabolite
phenol [no description available]	1.95	1	phenols	antiseptic drug; disinfectant; human xenobiotic metabolite; mouse metabolite
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine: A dopaminergic neurotoxic compound which produces irreversible clinical, chemical, and pathological alterations that mimic those found in Parkinson disease.. 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine : A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4.	1.98	1	methylpyridines; phenylpyridine; tetrahydropyridine	neurotoxin
1-methylimidazole 1-methyl-1H-imidazole : A 1H-imidazole having a methyl substituent at the N-1 position.	1.99	1	imidazoles
beta-resorcylic acid beta-resorcylic acid: RN given refers to parent cpd; structure	1.95	1
theophylline [no description available]	1.95	1	dimethylxanthine	adenosine receptor antagonist; anti-asthmatic drug; anti-inflammatory agent; bronchodilator agent; drug metabolite; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; fungal metabolite; human blood serum metabolite; immunomodulator; muscle relaxant; vasodilator agent
antipyrine Antipyrine: An analgesic and antipyretic that has been given by mouth and as ear drops. Antipyrine is often used in testing the effects of other drugs or diseases on drug-metabolizing enzymes in the liver. (From Martindale, The Extra Pharmacopoeia, 30th ed, p29). antipyrine : A pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2.	1.95	1	pyrazolone	antipyretic; cyclooxygenase 3 inhibitor; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
clonidine Clonidine: An imidazoline sympatholytic agent that stimulates ALPHA-2 ADRENERGIC RECEPTORS and central IMIDAZOLINE RECEPTORS. It is commonly used in the management of HYPERTENSION.. clonidine (amino form) : A clonidine that is 4,5-dihydro-1H-imidazol-2-amine in which one of the amino hydrogens is replaced by a 2,6-dichlorophenyl group.	1.98	1	clonidine; imidazoline
decanoic acid decanoate : A fatty acid anion 10:0 that is the conjugate base of decanoic acid.. decanoic acid : A C10, straight-chain saturated fatty acid.	1.96	1	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; anti-inflammatory agent; antibacterial agent; human metabolite; plant metabolite; volatile oil component
2,5-dihydroxybenzoic acid 2,5-dihydroxybenzoic acid: RN given refers to parent cpd; a oxidative product of saligenin. 2,5-dihydroxybenzoic acid : A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions.	1.95	1	dihydroxybenzoic acid	EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; fungal metabolite; human metabolite; MALDI matrix material; mouse metabolite
lauric acid dodecanoic acid : A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil.	1.96	1	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; antibacterial agent; plant metabolite
nipecotic acid nipecotic acid: RN given refers to cpd without isomeric designation. nipecotic acid : A piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group.	2.08	1	beta-amino acid; piperidinemonocarboxylic acid
phenylbutazone Phenylbutazone: A butyl-diphenyl-pyrazolidinedione that has anti-inflammatory, antipyretic, and analgesic activities. It has been used in ANKYLOSING SPONDYLITIS; RHEUMATOID ARTHRITIS; and REACTIVE ARTHRITIS.. phenylbutazone : A member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position.	1.95	1	pyrazolidines	antirheumatic drug; EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug
sulfanilamide [no description available]	2.08	1	substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial agent; drug allergen; EC 4.2.1.1 (carbonic anhydrase) inhibitor
tolazoline Tolazoline: A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn.. tolazoline : A member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group.	1.95	1	imidazoles	alpha-adrenergic antagonist; antihypertensive agent; vasodilator agent
corticosterone [no description available]	2.39	2	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone	human metabolite; mouse metabolite
prednisolone Prednisolone: A glucocorticoid with the general properties of the corticosteroids. It is the drug of choice for all conditions in which routine systemic corticosteroid therapy is indicated, except adrenal deficiency states.. prednisolone : A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone.	1.99	1	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; drug metabolite; environmental contaminant; immunosuppressive agent; xenobiotic
estriol hormonin: estrogen replacement; each tablet contains 600 ug micronized 17beta-estradiol, 270 ug estriol and 1.4 mg estrone. chlorapatite : A phosphate mineral with the formula Ca5(PO4)3Cl.	1.99	1	16alpha-hydroxy steroid; 17beta-hydroxy steroid; 3-hydroxy steroid	estrogen; human metabolite; human xenobiotic metabolite; mouse metabolite
2,6-dichlorobenzoic acid 2,6-dichlorobenzoic acid : A chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively.	1.98	1	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	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.	2.65	3	chlorobenzoic acid
aldosterone [no description available]	1.99	1	11beta-hydroxy steroid; 18-oxo steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid hormone; mineralocorticoid; primary alpha-hydroxy ketone; steroid aldehyde	human metabolite; mouse metabolite
estrone Hydroxyestrones: Estrone derivatives substituted with one or more hydroxyl groups in any position. They are important metabolites of estrone and other estrogens.	1.99	1	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite
androsterone [no description available]	1.99	1	17-oxo steroid; 3alpha-hydroxy steroid; androstanoid; C19-steroid	androgen; anticonvulsant; human blood serum metabolite; human metabolite; human urinary metabolite; mouse metabolite; pheromone
etiocholanolone Etiocholanolone: The 5-beta-reduced isomer of ANDROSTERONE. Etiocholanolone is a major metabolite of TESTOSTERONE and ANDROSTENEDIONE in many mammalian species including humans. It is excreted in the URINE.. 3alpha-hydroxy-5beta-androstan-17-one : An androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals.	2.39	2	17-oxo steroid; 3alpha-hydroxy steroid; androstanoid	human metabolite; mouse metabolite
dehydroepiandrosterone Dehydroepiandrosterone: A major C19 steroid produced by the ADRENAL CORTEX. It is also produced in small quantities in the TESTIS and the OVARY. Dehydroepiandrosterone (DHEA) can be converted to TESTOSTERONE; ANDROSTENEDIONE; ESTRADIOL; and ESTRONE. Most of DHEA is sulfated (DEHYDROEPIANDROSTERONE SULFATE) before secretion.. dehydroepiandrosterone : An androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands.	2.39	2	17-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; androstanoid	androgen; human metabolite; mouse metabolite
aminopyrine Aminopyrine: A pyrazolone with analgesic, anti-inflammatory, and antipyretic properties but has risk of AGRANULOCYTOSIS. A breath test with 13C-labeled aminopyrine has been used as a non-invasive measure of CYTOCHROME P-450 metabolic activity in LIVER FUNCTION TESTS.. aminophenazone : A pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties.	1.95	1	pyrazolone; tertiary amino compound	antipyretic; environmental contaminant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic
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.	3.08	5	nitrobenzoic acid
aniline [no description available]	1.95	1	anilines; primary arylamine
androstenedione Androstenedione: A delta-4 C19 steroid that is produced not only in the TESTIS, but also in the OVARY and the ADRENAL CORTEX. Depending on the tissue type, androstenedione can serve as a precursor to TESTOSTERONE as well as ESTRONE and ESTRADIOL.. androst-4-ene-3,17-dione : A 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads.	2.39	2	17-oxo steroid; 3-oxo-Delta(4) steroid; androstanoid	androgen; Daphnia magna metabolite; human metabolite; mouse metabolite
desoxycorticosterone Desoxycorticosterone: A steroid metabolite that is the 11-deoxy derivative of CORTICOSTERONE and the 21-hydroxy derivative of PROGESTERONE	2.39	2	20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; mineralocorticoid; primary alpha-hydroxy ketone	human metabolite; mouse metabolite
17-alpha-hydroxyprogesterone 17alpha-hydroxyprogesterone : A 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone.	2.39	2	17alpha-hydroxy-C21-steroid; 17alpha-hydroxy steroid; tertiary alpha-hydroxy ketone	human metabolite; metabolite; mouse metabolite; progestin
4-hydroxypropiophenone [no description available]	1.95	1	acetophenones
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.	3.07	5	monochlorobenzoic acid	bacterial xenobiotic metabolite
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	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	2-halobenzoic acid; iodobenzoic acid
2-nitrophenol nitrophenol : Any member of the class of phenols or substituted phenols carrying at least 1 nitro group.	1.95	1	2-nitrophenols
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	benzoic acids; organoiodine compound	antiauxins
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	naphthoic acid	mouse metabolite; xenobiotic metabolite
5-nitrosalicylic acid 5-nitrosalicylic acid : A monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group.	1.95	1	4-nitrophenols; monohydroxybenzoic acid
4-tert-butylbenzoic acid 4-tert-butylbenzoic acid: RN given refers to parent cpd	2.67	3	alkylbenzene
3-toluic acid 3-toluic acid: RN given refers to parent cpd; structure	2.67	3	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.	2.67	3	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.	2.89	4	monohydroxybenzoic acid	bacterial metabolite; plant metabolite
3-nitroaniline 3-nitroaniline: used as a sole source of nitrogen , carbon and energy	1.95	1
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.	3.07	5	methylbenzoic acid
4-nitroaniline [no description available]	1.95	1	nitroaniline	bacterial xenobiotic metabolite
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.	2.89	4	methoxybenzoic acid	plant metabolite
4-toluidine 4-toluidine: RN given refers to parent cpd. p-toluidine : An aminotoluene in which the amino substituent is para to the methyl group.	1.95	1	aminotoluene
heptanoic acid heptanoic acid : A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes.	1.96	1	medium-chain fatty acid; straight-chain saturated fatty acid	plant metabolite
pelargonic acid pelargonic acid: K salt acts as cariostatic agent; RN given refers to parent cpd; structure. nonanoic acid : A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers.	1.96	1	medium-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; antifeedant; Daphnia magna metabolite; plant metabolite
undecanoic acid undecanoic acid : A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series.. undecanoate : A medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3.	1.96	1	medium-chain fatty acid; straight-chain saturated fatty acid	antifungal agent; human metabolite
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	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.	2.37	2	2-halobenzoic acid; monochlorobenzoic acid	plant hormone; plant metabolite
5-iodosalicylic acid 5-iodosalicylic acid: RN given refers to parent cpd	1.95	1
3-nitrobenzoic acid 3-nitrobenzoic acid: RN given refers to parent cpd	2.89	4
3,5-diiodosalicylic acid 3,5-diiodosalicylic acid: RN given refers to parent cpd; structure	1.95	1
carzenide [no description available]	1.98	1	sulfonamide
pregnenolone [no description available]	2.39	2	20-oxo steroid; 3beta-hydroxy-Delta(5)-steroid; C21-steroid	human metabolite; mouse metabolite
ephedrine Ephedrine: A phenethylamine found in EPHEDRA SINICA. PSEUDOEPHEDRINE is an isomer. It is an alpha- and beta-adrenergic agonist that may also enhance release of norepinephrine. It has been used for asthma, heart failure, rhinitis, and urinary incontinence, and for its central nervous system stimulatory effects in the treatment of narcolepsy and depression. It has become less extensively used with the advent of more selective agonists.. (-)-ephedrine : A phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively.	1.95	1	phenethylamine alkaloid; phenylethanolamines	bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic
gamma-resorcylic acid [no description available]	1.95	1	dihydroxybenzoic acid	metabolite
3,5-dichlorosalicylic acid 3,5-dichlorosalicylic acid: structure in first source	1.95	1	chlorobenzoic acid
5-chlorosalicylic acid 5-chlorosalicylic acid: major metabolite of meseclazone; RN given refers to parent cpd. 5-chlorosalicylic acid : A monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine.	1.95	1	chlorobenzoic acid; monochlorobenzenes; monohydroxybenzoic acid
nandrolone Nandrolone: C18 steroid with androgenic and anabolic properties. It is generally prepared from alkyl ethers of ESTRADIOL to resemble TESTOSTERONE but less one carbon at the 19 position.. nandrolone : A 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17.	1.99	1	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid	human metabolite
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.	1.98	1	2-halobenzoic acid; fluorobenzoic acid
4-(trifluoromethyl)benzoic acid 4-trifluoromethylbenzoic acid : A benzoic acid carrying a 4-trifluoromethyl substituent.	2.67	3	(trifluoromethyl)benzenes; benzoic acids
3-fluorobenzoic acid [no description available]	2.39	2	fluorobenzoic acid
4-fluorobenzoic acid [no description available]	2.67	3	fluorobenzoic acid	bacterial xenobiotic metabolite
androstenediol Androstenediol: An intermediate in TESTOSTERONE biosynthesis, found in the TESTIS or the ADRENAL GLANDS. Androstenediol, derived from DEHYDROEPIANDROSTERONE by the reduction of the 17-keto group (17-HYDROXYSTEROID DEHYDROGENASES), is converted to TESTOSTERONE by the oxidation of the 3-beta hydroxyl group to a 3-keto group (3-HYDROXYSTEROID DEHYDROGENASES).. androst-5-ene-3beta,17beta-diol : A 3beta-hydroxy-Delta(5)-steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta.	1.99	1	17beta-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid	androgen; human metabolite; mouse metabolite; radiation protective agent
dihydrotestosterone Dihydrotestosterone: A potent androgenic metabolite of TESTOSTERONE. It is produced by the action of the enzyme 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE.. 17beta-hydroxyandrostan-3-one : A 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5.. 17beta-hydroxy-5alpha-androstan-3-one : A 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5.	2.39	2	17beta-hydroxy steroid; 17beta-hydroxyandrostan-3-one; 3-oxo-5alpha-steroid	androgen; Daphnia magna metabolite; human metabolite; mouse metabolite
azomycin azomycin: RN given refers to parent cpd with specified locant; structure	1.99	1	C-nitro compound; imidazoles	antitubercular agent
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	cumic acid	plant metabolite
3-nitrophenol [no description available]	1.95	1	3-nitrophenols
2,6-dinitrophenol [no description available]	1.95	1	dinitrophenol
3-methoxybenzoic acid [no description available]	2.67	3	methoxybenzoic acid	flavouring agent; human urinary metabolite
algestone Algestone: A synthetic progestational dihydroxy derivative of PROGESTERONE. Its acetonide possesses anti-inflammatory properties.. algestone : A C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17.	1.99	1	16alpha-hydroxy steroid; 17-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; C21-steroid; tertiary alpha-hydroxy ketone	progestin
3,5-dinitrosalicylic acid 3,5-dinitrosalicylic acid: RN given refers to parent cpd. 3,5-dinitrosalicylic acid : A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars.	1.95	1	C-nitro compound; monohydroxybenzoic acid	hapten
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.	2.89	4	iodobenzoic acid
4-ethylbenzoic acid [no description available]	2.67	3	benzoic acids
4-cyanobenzoic acid [no description available]	2.91	4
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	benzaldehydes; benzoic acids; monocarboxylic acid	plant metabolite
4-(dimethylamino)benzoic acid [no description available]	1.98	1
tridecanoic acid tridecanoate : A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid.. tridecanoic acid : A C13 straight-chain saturated fatty acid.	1.96	1	long-chain fatty acid; straight-chain saturated fatty acid	plant metabolite
2-methylimidazole [no description available]	1.99	1
1-methyl-2-nitroimidazole [no description available]	1.99	1
3,5-dibromosalicylic acid 3,5-dibromosalicylic acid: structure in first source	1.95	1
acedoben 4-acetamidobenzoic acid : A amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4.	2.42	2	amidobenzoic acid
st 91 ST 91: RN given refers to parent cpd; structure	1.98	1	substituted aniline
3-acetamidobenzoic acid N-acetyl-m-aminobenzoic acid: from Solanum laciniatum; structure in first source	1.98	1
norharman norharman: RN given refers to parent cpd. beta-carboline : The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring.	2.39	2	beta-carbolines; mancude organic heterotricyclic parent	fungal metabolite; marine metabolite
4-aminomethylbenzoic acid [no description available]	1.98	1	benzoic acids
2-ethylimidazole [no description available]	1.99	1
3-(dimethylamino)benzoic acid 3-(dimethylamino)benzoic acid: RN given refers to parent cpd	1.98	1
4-(fluorosulfonyl)benzoic acid [no description available]	2.39	2
2-phenylimidazole [no description available]	1.99	1
tiazuril [no description available]	1.98	1	aryl sulfide
5-methoxysalicylic acid 5-methoxysalicylic acid: enhances intestinal absorption of insulin in rats; RN given refers to parent cpd. 5-methoxysalicylic acid : A methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5.	1.95	1	methoxysalicylic acid	bacterial metabolite; human urinary metabolite
2-(2-methyl-4-chlorophenylamino)-2-imidazoline 2-(2-methyl-4-chlorophenylamino)-2-imidazoline: RN given refers to parent cpd; structure in first source	1.98	1
xylonidine xylonidine: alpha adrenoreceptor stimulation by above cpd mainly inhibits the release of mediator and/or the bronchoconstriction caused by moderate activation of sensory nerves; forced molting agent; structure given in first source	1.98	1
1-methyl-4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine [no description available]	1.98	1
2-aminoimidazole 2-aminoimidazole: from catabolism of arginine	1.99	1
4-phenyl-1,2,3,6-tetrahydropyridine 4-phenyl-1,2,3,6-tetrahydropyridine: RN given refers to parent cpd	1.98	1
4-(methylthio)benzoic acid [no description available]	2.39	2
17-alpha-hydroxypregnenolone 17-alpha-Hydroxypregnenolone: A 21-carbon steroid that is converted from PREGNENOLONE by STEROID 17-ALPHA-HYDROXYLASE. It is an intermediate in the delta-5 pathway of biosynthesis of GONADAL STEROID HORMONES and the adrenal CORTICOSTEROIDS.. 17alpha-hydroxypregnenolone : A hydroxypregnenolone carrying an alpha-hydroxy group at position 17.	2.39	2	17alpha-hydroxy-C21-steroid; 17alpha-hydroxy steroid; 3beta-hydroxy-Delta(5)-steroid; hydroxypregnenolone; tertiary alpha-hydroxy ketone	human metabolite; mouse metabolite
1-methyl-4-(2'-methylphenyl)-1,2,3,6-tetrahydropyridine 1-methyl-4-(2'-methylphenyl)-1,2,3,6-tetrahydropyridine: more potent dopaminergic neurotoxic compound than MPTP in mice	1.98	1
11-ketoprogesterone 11-ketoprogesterone: structure	1.99	1	corticosteroid hormone
4-mercaptobenzoate 4-mercaptobenzoate: substrate for 4-hydroxybenzoate hydroxylase	2.39	2
2,5-dihydro-2-(4-methoxyphenyl)-3h-pyrazolo(4,3-c)quinolin-3-one [no description available]	2.39	2
2 alpha-methyl-9 alpha-fluorocortisol [no description available]	1.99	1
beta-carboline-3-carboxylic acid ethyl ester beta-carboline-3-carboxylic acid ethyl ester: isolated from brain tissue & urine; extremely potent displacer of diazepam from brain benzodiazepam receptors; structure in first source	2.39	2	beta-carbolines
beta-carboline-3-carboxylic acid methyl ester beta-carboline-3-carboxylic acid methyl ester: structure given in first source	2.39	2	beta-carbolines
2-methyltryptoline 2-methyltryptoline: enzymatic preparation from human brain converts methyltyptamine to methyltryptoline; structure	1.98	1	beta-carbolines
3-ethoxy-beta-carboline 3-ethoxy-beta-carboline: high affinity benzodiazepine receptor ligand with partial inverse agonist properties	2.39	2
tert-butyl beta-carboline-3-carboxylate tert-butyl beta-carboline-3-carboxylate: benzodiazepine receptor antagonist	2.39	2
r 79882 R 79882: a non-nucleoside inhibitor of HIV-1 reverse transcriptase; structure given in first source	1.99	1
1-methyl-4-cyclohexyl-1,2,3,6-tetrahydropyridine [no description available]	1.98	1
1-methyl-4-(2'-ethylphenyl)-1,2,3,6-tetrahydropyridine [no description available]	1.98	1
1-methyl-4-(methylpyrrol-2-yl)-1,2,3,6-tetrahydropyridine 1-methyl-4-(methylpyrrol-2-yl)-1,2,3,6-tetrahydropyridine: structure given in first source	1.98	1
4-benzyl-1-methyl-1,2,3,6-tetrahydropyridine 4-benzyl-1-methyl-1,2,3,6-tetrahydropyridine: structure given in first source; RN given is for HCl	1.98	1
4-propylbenzoic acid [no description available]	1.98	1	alkylbenzene
n-propyl-4-phenyl-1,2,3,6-tetrahydropyridine N-propyl-4-phenyl-1,2,3,6-tetrahydropyridine: structure given in first source	1.98	1
cortisone [no description available]	2.39	2	11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(4) steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	human metabolite; mouse metabolite
19-norprogesterone 19-norprogesterone: RN given refers to cpd without isomeric designation	1.99	1	corticosteroid hormone
5 alpha-androstane-3 beta,17 beta-diol 5alpha-androstane-3beta,17beta-diol : An androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone.	1.99	1	17beta-hydroxy steroid; 3beta-hydroxy steroid; androstane-3,17-diol	Daphnia magna metabolite; human metabolite
cortodoxone Cortodoxone: 17,21-Dihydroxypregn-4-ene-3,20-dione. A 17-hydroxycorticosteroid with glucocorticoid and anti-inflammatory activities.. 11-deoxycortisol : A deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen.	2.39	2	deoxycortisol; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	human metabolite; mouse metabolite
ferulic acid ferulate : A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid.	2.08	1	ferulic acids	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; MALDI matrix material; plant metabolite
diclazuril [no description available]	1.98	1	nitrile
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.	2.08	1	2-coumaric acid; phenols	antioxidant; metabolite
trans-4-coumaric acid hydroxycinnamic acid : Any member of the class of cinnamic acids carrying one or more hydroxy substituents.. trans-4-coumaric acid : The trans-isomer of 4-coumaric acid.. 4-coumaric acid : A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring.	2.08	1	4-coumaric acid	food component; mouse metabolite; plant metabolite
caffeic acid trans-caffeic acid : The trans-isomer of caffeic acid.	2.08	1	caffeic acid	geroprotector; mouse metabolite
r 82150 R 82150: structure given in first source; inhibits HIV-1 replication	1.99	1
r 86183 [no description available]	1.99	1
thiopental Thiopental: A barbiturate that is administered intravenously for the induction of general anesthesia or for the production of complete anesthesia of short duration.. thiopental : A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups.	1.95	1	barbiturates	anticonvulsant; drug allergen; environmental contaminant; intravenous anaesthetic; sedative; xenobiotic
quinine [no description available]	1.95	1	cinchona alkaloid	antimalarial; muscle relaxant; non-narcotic analgesic
4-azidobenzoic acid [no description available]	1.98	1
3-propoxy-beta-carboline 3-propoxy-beta-carboline: structure in first source	2.39	2
harman harman: a beta-carboline; RN given refers to parent cpd; structure. harman : An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A.	2.39	2	harmala alkaloid; indole alkaloid fundamental parent; indole alkaloid	anti-HIV agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; plant metabolite
1-Ethyl-9H-pyrido[3,4-b]indole [no description available]	2.39	2	harmala alkaloid
levorphanol Levorphanol: A narcotic analgesic that may be habit-forming. It is nearly as effective orally as by injection.	1.95	1	morphinane alkaloid

4-bromobenzoic acid

Description

Cross-References

Synonyms (64)

Drug Classes (1)

Protein Targets (2)

Inhibition Measurements

Bioassays (12)

Research

Studies (6)

Market Indicators

Research Demand Index: 47.77

Study Types