Dibrom - analytical standard , CAS No.300-76-5

CAS: 300-76-5 Cat. No.: D101262 分子式: C₄H₇Br₂Cl₂O₄P 分子量: 380.78 EC番号: 206-098-3

GRADE & PURITY Analytical standard

Synonyms

CHEBI:38729 | NALED [MART.] | SCHEMBL117764 | Spectrum3_000809 | Naled 1000 microg/mL in Acetonitrile | Tox21_300845 | Orthodibromo | Spectrum_001775 | Fosbrom | Naledu | Dibrom(R), PESTANAL(R), analytical standard | O-(1,2-Dibrom-2,2-dichlor-aethyl)-O,O-

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

同義語

CHEBI:38729 | NALED [MART.] | SCHEMBL117764 | Spectrum3_000809 | Naled 1000 microg/mL in Acetonitrile | Tox21_300845 | Orthodibromo | Spectrum_001775 | Fosbrom | Naledu | Dibrom(R), PESTANAL(R), analytical standard | O-(1,2-Dibrom-2,2-dichlor-aethyl)-O,O-

仕様と純度

analytical standard

保管条件

Store at 2-8°C

入荷

Wet ice,FedEx DG Service

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。

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528769679
• カノニカル・スマイル: COP(=O)(OC)OC(C(Cl)(Cl)Br)Br
• IUPAC Name: (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate
• InChIKey: BUYMVQAILCEWRR-UHFFFAOYSA-N
• INCHI: 1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
• 異性体SMILES: COP(=O)(OC)OC(C(Cl)(Cl)Br)Br
• UN番号: 3018
• 包装グループ: I
• 分子量: 380.78
• Reaxy-Rn: 2049930
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049930&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Trialkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Trialkyl phosphates
• Alternative Parents: Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl chlorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl chloride - Alkyl bromide - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
• External Descriptors: Organophosphorus insecticides

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）

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 沸点（°C）: 110°C
• 融点（°C）: 26°C
• 分子量: 380.780 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 379.781 Da
• Monoisotopic Mass: 377.783 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Xiaoning Wang, Xin Sui, Yangyang Sun, Ziqi Cui, Ning Ma, Shuai Wang, Jun Yang, Fengying Liu, Weijie Yang, Zhenyu Xiao, Tong Zhu, Yuan Luo, Yongan Wang.  (2024)  Potential Common Mechanisms of Cytotoxicity Induced by Organophosphorus Pesticides via NLRP3 Inflammasome Activation.  GeoHealth,  8  (4): (e2023GH000888).  [PMID:38638206] [10.1029/2023GH000888]

2. Ziyi Qin, Jinju Xu, Yuanxin Cao, Chunhui Liao, Tian Lan, Shuyun Shi.  (2025)  Visual detection of glyphosate by Al3+-regulated carbon dots/CdTe quantum dots ratiometric fluorescent sensing platform.  FOOD CHEMISTRY,      [PMID:39893924] [10.1016/j.foodchem.2025.143070]