Homosalate - 10mM in DMSO , CAS No.118-56-9

CAS: 118-56-9 Cat. No.: H420818 分子式: C₁₆H₂₂O₃ 分子量: 262.35 EC番号: 204-260-8

GRADE & PURITY 10mM in DMSO

Synonyms

Homosalate|118-56-9|Homomenthyl salicylate|Coppertone|3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATE|Heliopan|Heliophan|Eusolex|Filtersol ''A''|3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate|m-Homomenthyl salicylate|Homosalatum|Homosalato|(3,3,5-trimethylcyclohexyl) 2

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Homosalate is an organic compound used in some sunscreens, it is used as a chemical UV filter, protecting the skin from sun damage.

Specifications

同義語

Homosalate | 118-56-9 | Homomenthyl salicylate | Coppertone | 3,3,5-TRIMETHYLCYCLOHEXYL SALICYLATE | Heliopan | Heliophan | Eusolex | Filtersol ''A'' | 3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate | m-Homomenthyl salicylate | Homosalatum | Homosalato | (3,3,5-trimethylcyclohexyl) 2

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

パブケム・シド

528757816

カノニカル・スマイル

CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O

IUPAC Name

(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

InChIKey

WSSJONWNBBTCMG-UHFFFAOYSA-N

INCHI

1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3

異性体SMILES

CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O

分子量

262.35

Reaxy-Rn

2731604

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2731604&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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関連ターゲット（非人間）

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.52
• 沸点（°C）: 165 °C/4 mmHg
• 分子量: 262.340 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 262.157 Da
• Monoisotopic Mass: 262.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1