Details
Stereochemistry | ACHIRAL |
Molecular Formula | C14H12O3 |
Molecular Weight | 228.2433 |
Optical Activity | NONE |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
OC1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2
InChI
InChIKey=MOZDKDIOPSPTBH-UHFFFAOYSA-N
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
Molecular Formula | C14H12O3 |
Molecular Weight | 228.2433 |
Charge | 0 |
Count |
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Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Approval Year
Targets
Primary Target | Pharmacology | Condition | Potency |
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Target ID: CHEMBL206 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23220609 |
Conditions
Condition | Modality | Targets | Highest Phase | Product |
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PubMed
Title | Date | PubMed |
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Oestrogenic activity of benzylparaben. | 2003 Jan-Feb |
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Optimisation of a solid-phase microextraction method for the determination of parabens in water samples at the low ng per litre level. | 2006 Aug 18 |
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Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | 2006 Nov |
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Metabolism of parabens (4-hydroxybenzoic acid esters) by hepatic esterases and UDP-glucuronosyltransferases in man. | 2010 |
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In-sample acetylation-non-porous membrane-assisted liquid-liquid extraction for the determination of parabens and triclosan in water samples. | 2010 Jul |
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Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and α-fetoprotein. | 2015 Feb |
Patents
Sample Use Guides
in mice (topical): of three daily doses of 33 mg to dorsal skin
in rats (intragastric): 0.16 mg/kg body up to 100 μg/kg body weight
Route of Administration:
Other
In Vitro Use Guide
Sources: https://www.ncbi.nlm.nih.gov/pubmed/12518336
Benzylparaben was able to displace [(3)H]oestradiol from cytosolic oestrogen receptor (ER) of MCF7 human breast cancer cells by 22% at 1000-fold molar excess, by 40% at 10,000-fold molar excess, by 57% at 100 000-fold molar excess and by 100% at 1,000,000-fold molar excess. It was able to increase expression of a stably transfected oestrogen responsive reporter gene (ERE-CAT) in MCF7 cells after 24 h at 10(-5)M/10(-4)M and after 7 days at 10(-6)M/10(-5)M/10(-4)M. Proliferation of MCF7 cells could be increased by 10(-6)M/10(-5)M benzylparaben and this could be inhibited by 10(-7)M pure anti-oestrogen ICI 182,780, indicating that growth effects were ER mediated
Substance Class |
Chemical
Created
by
admin
on
Edited
Fri Dec 15 15:51:28 GMT 2023
by
admin
on
Fri Dec 15 15:51:28 GMT 2023
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Record UNII |
8Y41DYV4VG
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Record Status |
Validated (UNII)
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Record Version |
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NDF-RT |
N0000185508
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NCI_THESAURUS |
C92608
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C95327
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8080
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N0000184306
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PRIMARY | Cell-mediated Immunity [PE] | ||
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SUB13025MIG
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8Y41DYV4VG
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SUB61024
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C057775
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202-311-9
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N0000171131
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PRIMARY | Allergens [Chemical/Ingredient] | ||
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BENZYLPARABEN
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PRIMARY | Description: A white to creamy white, crystalline powder; odourless or almost odourless. Solubility: Practically insoluble in water; soluble in ethanol (~750 g/l) TS and ether R; dissolves in solutions of alkali hydroxides. Category: Antimicrobial preservative. Storage: Benzyl hydroxybenzoate should be kept in a well-closed container. Requirement: Benzyl hydroxybenzoate contains not less than 99.0% and not more than the equivalent of 101.0% of C14H12O3. | ||
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7180
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DB14176
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94-18-8
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N0000175629
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PRIMARY | Increased Histamine Release [PE] | ||
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DTXSID9022526
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8Y41DYV4VG
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100000134265
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19075
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PRIMARY | RxNorm |
Related Record | Type | Details | ||
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SALT/SOLVATE -> PARENT |
Related Record | Type | Details | ||
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ACTIVE MOIETY |
http://apps.who.int/phint/pdf/b/Jb.6.1.52.pdf
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