Details
Stereochemistry | ACHIRAL |
Molecular Formula | C7H6O2 |
Molecular Weight | 122.1213 |
Optical Activity | NONE |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
OC(=O)C1=CC=CC=C1
InChI
InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Molecular Formula | C7H6O2 |
Molecular Weight | 122.1213 |
Charge | 0 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
DescriptionSources: http://www.viacheminc.com/product/ammonium-benzoate/https://ec.europa.eu/health/ph_risk/committees/04_sccp/docs/sccp_o_015.pdfCurator's Comment: description was created based on several sources, including:
http://apps.who.int/medicinedocs/en/d/Jh2918e/24.2.html | http://www.wikidoc.org/index.php/Benzoic_acid | http://www.who.int/ipcs/publications/cicad/cicad26_rev_1.pdf | https://www.ewg.org/skindeep/ingredient/700679/BENZOIC_ACID/
Sources: http://www.viacheminc.com/product/ammonium-benzoate/https://ec.europa.eu/health/ph_risk/committees/04_sccp/docs/sccp_o_015.pdf
Curator's Comment: description was created based on several sources, including:
http://apps.who.int/medicinedocs/en/d/Jh2918e/24.2.html | http://www.wikidoc.org/index.php/Benzoic_acid | http://www.who.int/ipcs/publications/cicad/cicad26_rev_1.pdf | https://www.ewg.org/skindeep/ingredient/700679/BENZOIC_ACID/
Benzoic acid is a natural ingredient occurring in many foodstuffs and in plant extracts. Benzoic acid, its salts and esters are used as preservatives in cosmetic products, with a maximum concentration of 0.5 %. Benzoic acid and sodium benzoate are on the FDA list of substances that are generally recognized as safe (GRAS). Both may be used as antimicrobial agents, flavouring agents and as adjuvants with a current maximum level of 0.1% in food. Benzoic acid is a constituent of Whitfield Ointment, which is used for the treatment of fungal skin diseases such as tinea, ringworm, and athlete's foot. Adverse effect of Whitfield Ointment: occasionally, a localized mild inflammatory response occurs.
Originator
Approval Year
Targets
Primary Target | Pharmacology | Condition | Potency |
---|---|---|---|
Target ID: map00010 Sources: https://www.ncbi.nlm.nih.gov/pubmed/1785916 |
Conditions
Condition | Modality | Targets | Highest Phase | Product |
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Curative | Whitfield’s ointment Approved UseTreatment of mild superficial fungal infections, particularly tinea pedis, tinea corporis and, occasionally, tinea capitis. |
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Curative | Whitfield’s ointment Approved UseTreatment of mild superficial fungal infections, particularly tinea pedis, tinea corporis and, occasionally, tinea capitis. |
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Primary | UCEPHAN Approved UseSodium benzoate and sodium phenylacetate combination is used to treat a condition caused by too much ammonia in the blood (hyperammonemia). Launch Date1987 |
Cmax
Value | Dose | Co-administered | Analyte | Population |
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99.7 μg/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/1804654/ |
40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered: |
BENZOIC ACID plasma | Homo sapiens population: HEALTHY age: ADULT sex: MALE food status: FASTED |
AUC
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
104.4 μg × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/1804654/ |
40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered: |
BENZOIC ACID plasma | Homo sapiens population: HEALTHY age: ADULT sex: MALE food status: FASTED |
T1/2
Value | Dose | Co-administered | Analyte | Population |
---|---|---|---|---|
0.5 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/1804654/ |
40 mg single, oral dose: 40 mg route of administration: Oral experiment type: SINGLE co-administered: |
BENZOIC ACID plasma | Homo sapiens population: HEALTHY age: ADULT sex: MALE food status: FASTED |
PubMed
Title | Date | PubMed |
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[Studies on the infrared and fluorescence spectra of europium lanthanum-benzoate complexes]. | 1999 Aug |
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Clinical follow-up method for frontal sinus obliteration with bioactive glass S53P4. | 2001 |
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Triterpene and flavanone glycoside from Rhododendron simsii. | 2001 Apr |
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In vivo 1H magnetic resonance spectroscopic measurement of brain glycine levels in nonketotic hyperglycinemia. | 2001 Apr |
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Separation and determination of flavonoids and other phenolic compounds in cranberry juice by high-performance liquid chromatography. | 2001 Apr 13 |
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Isolation and preliminary characterization of the medium-chain fatty acid:CoA ligase responsible for activation of short- and medium-chain fatty acids in colonic mucosa from swine. | 2001 Feb |
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Synthesis, characterization and in vitro degradation of a new family of alternate poly(ester-anhydrides) based on aliphatic and aromatic diacids. | 2001 Feb |
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Circulating advanced glycation end product levels in rats rapidly increase with acute renal failure. | 2001 Feb |
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Quantification of benzoic, phenylacetic, and phenylbutyric acids from filter-paper blood spots by gas chromatography--mass spectrometry with stable isotope dilution. | 2001 Feb |
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Genetic manipulation of 6-phosphofructo-1-kinase and fructose 2,6-bisphosphate levels affects the extent to which benzoic acid inhibits the growth of Saccharomyces cerevisiae. | 2001 Feb |
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A new application for the Antoine equation in formulation development. | 2001 Feb 1 |
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Solubilization of rapamycin. | 2001 Feb 1 |
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Interaction of hydrophobic anions with the rat skeletal muscle chloride channel ClC-1: effects on permeation and gating. | 2001 Feb 1 |
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Signature metabolites attesting to the in situ attenuation of alkylbenzenes in anaerobic environments. | 2001 Feb 15 |
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Cloning and expression of thermophilic catechol 1,2-dioxygenase gene (catA) from Streptomyces setonii. | 2001 Feb 5 |
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Characterization of the FAD-containing N-methyltryptophan oxidase from Escherichia coli. | 2001 Feb 6 |
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Trianthenol: an antifungal tetraterpenoid from Trianthema portulacastrum (Aizoaceae). | 2001 Jan |
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Microfabrication of individual 200 microm diameter transdermal microconduits using high voltage pulsing in salicylic acid and benzoic acid. | 2001 Jan |
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The chlorobenzoate dioxygenase genes of Burkholderia sp. strain NK8 involved in the catabolism of chlorobenzoates. | 2001 Jan |
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Free and conjugated benzoic acid in tobacco plants and cell cultures. Induced accumulation upon elicitation of defense responses and role as salicylic acid precursors. | 2001 Jan |
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Perennial rhinitis induced by benzoate intolerance. | 2001 Jan |
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Alternative pathway therapy for urea cycle disorders: twenty years later. | 2001 Jan |
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Quantitative analysis of crystalline pharmaceuticals in powders and tablets by a pattern-fitting procedure using X-ray powder diffraction data. | 2001 Jan 16 |
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Effects of mono-, di- and tri-hydroxybenzoic acids on the nitrosation of propranolol: structure-activity relationship. | 2001 Jan 25 |
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The use of chitosan gels as matrices for electrically-modulated drug delivery. | 2001 Jan 29 |
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Targeted gene deletion in Zygosaccharomyces bailii. | 2001 Jan 30 |
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Oral agents for the treatment of type 2 diabetes mellitus: pharmacology, toxicity, and treatment. | 2001 Jul |
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Characterization of the reaction mechanism for the XL-I form of bovine liver xenobiotic/medium-chain fatty acid:CoA ligase. | 2001 Jul 1 |
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Differential effects of naturally occurring isothiocyanates on the activities of cytochrome P450 2E1 and the mutant P450 2E1 T303A. | 2001 Jul 1 |
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m-Iodobenzoic acid complexes with selected metals: molecular structure and antimicrobial activity. | 2001 Jun |
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Mineralization of 2,4-D, mecoprop, isoproturon and terbuthylazine in a chalk aquifer. | 2001 Jun |
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Reactions of O*- with methyl benzoate: a negative ion chemical ionization and Fourier transform ion cyclotron resonance study. | 2001 Jun |
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N-hydroxybenzenecarboximidic acid derivatives: a new class of nitroxyl-generating prodrugs. | 2001 Jun |
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Contact allergy to balsam of Peru. II. Patch test results in 102 patients with selected balsam of Peru constituents. | 2001 Jun |
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A multicenter study of patch test reactions with dental screening series. | 2001 Jun |
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Hippuric acid as a modifier of calcium oxalate crystallisation. | 2001 Mar |
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Hippuric acid test using 13C-labelling and NMR spectroscopy. | 2001 Mar |
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[Kinetics of in vitro drug release from chitosan and N-alkyl chitosan membranes]. | 2001 Mar |
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A calorimetrically based method to convert toxic compounds into poly-3-hydroxybutyrate and to determine the efficiency and velocity of conversion. | 2001 Mar |
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Validation of an HPLC method for the quantification of ambroxol hydrochloride and benzoic acid in a syrup as pharmaceutical form stress test for stability evaluation. | 2001 Mar |
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Cytosolic xanthine oxidoreductase mediated bioactivation of ethanol to acetaldehyde and free radicals in rat breast tissue. Its potential role in alcohol-promoted mammary cancer. | 2001 Mar 7 |
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Comamonas nitrativorans sp. nov., a novel denitrifier isolated from a denitrifying reactor treating landfill leachate. | 2001 May |
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Separation of a phenol carboxylating organism from a two-member, strict anaerobic co-culture. | 2001 May |
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Effect of several organic acids on phosphate adsorption by variable charge soils of central China. | 2001 May |
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Tyrosine and phenylalanine catabolism by Lactobacillus cheese flavor adjuncts. | 2001 May |
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Interaction of the novel anticonvulsant, BIA 2-093, with voltage-gated sodium channels: comparison with carbamazepine. | 2001 May |
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Modeling the survival of Escherichia coli O157:H7 in apple cider using probability distribution functions for quantitative risk assessment. | 2001 May |
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Method for the measurement of antioxidant activity in human fluids. | 2001 May |
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Photosensitization of crystalline and amorphous titanium dioxide by platinum(IV) chloride surface complexes. | 2001 May 4 |
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The role of Cys108 in Trigonopsis variabilis d-amino acid oxidase examined through chemical oxidation studies and point mutations C108S and C108D. | 2010 Jul |
Sample Use Guides
Oral/Parenteral Toxicity:
oral-rat LD50 825 mg/kg
oral-mouse LD50 235 mg/kg
intravenous-rabbit LDLo 400 mg/kg
Route of Administration:
Other
In Vitro Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/20193780
Colorimetric titration of protein thiol groups revealed that in the presence of ammonium benzoate (0.12 mM), the two muteins were not oxidized at cysteines whereas in the wild-type enzyme, one thiol group was derivatized.
Substance Class |
Chemical
Created
by
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on
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Record UNII |
8SKN0B0MIM
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Record Status |
Validated (UNII)
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Classification Tree | Code System | Code | ||
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JECFA EVALUATION |
INS-210
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FDA ORPHAN DRUG |
11385
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FDA ORPHAN DRUG |
77993
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NDF-RT |
N0000175807
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EPA PESTICIDE CODE |
9101
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NDF-RT |
N0000175806
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CFR |
21 CFR 310.527
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LOINC |
75065-3
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CFR |
21 CFR 573.210
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FDA ORPHAN DRUG |
365712
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CODEX ALIMENTARIUS (GSFA) |
INS-210
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CFR |
21 CFR 184.1021
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Code System | Code | Type | Description | ||
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C45678
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CONCEPT | Industrial Aid | ||
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8SKN0B0MIM
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PRIMARY | |||
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70589
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ALTERNATIVE | |||
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30746
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PRIMARY | |||
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100000090433
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BENZOIC ACID
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PRIMARY | Description: Colourless, light, feathery crystals or a white, microcrystalline powder; odour, characteristic, faint. Solubility: Slightly soluble in water; freely soluble in ethanol (~750 g/l) TS, ether R. Category: Dermatological agent. Storage: Benzoic acid should be kept in a well-closed container. Definition: Benzoic acid contains not less than 99.0% and not more than 100.5% of C7H6O2, calculated with reference to the anhydrous substance. | ||
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8SKN0B0MIM
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149
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C61646
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D019817
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CHEMBL541
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704
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743
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m2363
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PRIMARY | Merck Index | ||
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18989
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1055002
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243
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DTXSID6020143
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16150
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BENZOIC ACID
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DB03793
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SUB12469MIG
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65-85-0
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200-618-2
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4664
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Related Record | Type | Details | ||
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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PARENT -> CONSTITUENT ALWAYS PRESENT |
CHROMATOGRAPHIC PURITY (TLC)
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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DERIVATIVE -> PARENT |
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SALT/SOLVATE -> PARENT |
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PARENT -> CONSTITUENT ALWAYS PRESENT | |||
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SALT/SOLVATE -> PARENT |
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PARENT -> CONSTITUENT ALWAYS PRESENT |
MIC 320 mg/L for ATCC 700392 and ATCC 700824 strains of H. pylori.
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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PARENT -> CONSTITUENT ALWAYS PRESENT |
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TARGET -> INHIBITOR |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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PARENT -> CONSTITUENT ALWAYS PRESENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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SALT/SOLVATE -> PARENT |
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Related Record | Type | Details | ||
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PRODRUG -> METABOLITE ACTIVE |
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METABOLITE -> PARENT |
URINE
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METABOLITE -> PARENT |
in horse urine
URINE
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PARENT -> METABOLITE |
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Related Record | Type | Details | ||
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
Correction factors: for the calculation of contents, multiply the peak areas by 4.0
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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PARENT -> IMPURITY |
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
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Related Record | Type | Details | ||
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ACTIVE MOIETY |
http://apps.who.int/phint/pdf/b/Jb.6.1.49.pdf
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