基本情報
- 標準SMILES
O=[As]c1ccccc1- InChIKey
BQVCCPGCDUSGOE-UHFFFAOYSA-N- 分子式
- C6H5AsO
- 平均分子量
- 168.02 g/mol
- 単同位体質量
- 167.95563628
概要
Phenylarsine oxide is an arsine oxide derived from phenylarsine. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an antineoplastic agent and an apoptosis inducer.
名称と識別子
- 優先名称
- Phenylarsine Oxide
- IUPAC
- arsorosobenzene
- 現地名
- フェニルアルシン オキシド
- 英語名
- Phenylarsine oxide
- 分子式
- C6H5AsO
- 分子量
- 168.02
名称と別名
名称をさらに表示
データベース識別子
- CAS
637-03-6- PubChem CID
- 4778
- DTXSID
DTXSID5042249- ChEMBL
CHEMBL477683- ChEBI
CHEBI:75253- UNII
- 0HUR2WY345
- EC Number
- 211-275-3
- Nikkaji
- J6.913B
物性
構造計算による物性
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 76.6
実験および物理化学的性質
物理化学的性質
- 融点
- 145 · 145-148 °C
- 貯蔵温度
- Poison room
- 溶解性
- 50 mg/mL · DMSO: 50 mg/mL
- 外見
- 粉
- 色
- 白から黄色
- 由来生物
- synthetic (organic)
- 水溶解度
- 50 · ジメチルスルホキシド、クロロホルム、ベンゼン、エーテル、エタノール、50:50 ジメチルスルホキシド:1 M 塩酸 (3.0 mg/ml) およびトルエンに可溶。水に溶けません。
- Merck
- 14 · 14,6949
- BRN
- 2935227 · 2935227
- Henry's Law Constant
- 9 · 9.0×10-1 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008)
- 安定性
- 安定。
- InChI
- InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H
- InChIKey
- BQVCCPGCDUSGOE-UHFFFAOYSA-N
- SMILES
- [As](=O)C1=CC=CC=C1
- CAS データベース
- 637 · 637-03-6(CAS DataBase Reference)
- EPAの化学物質情報
- Oxophenylarsine (637-03-6)
化学的性質
化学的特性WHITE TO ALMOST WHITE CRYSTALS OR CRYST. POWDER
安全と法規制
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P271, P273, P301+P316, P304+P340, P316, P321, P330, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Arsine, oxophenyl-
Restricted substance: Phenylarsine oxide
Hazards Summary
Acute or chronic arsenic poisoning may result from ingestion or inhalation of a sufficient dose; [MSDSonline] Not found in any pesticide products; [NPIRS] Almost nothing is known regarding health effects of organic arsenic compounds in humans. Studies in animals show that some simple organic arsenic compounds are less toxic than inorganic forms. Ingestion of methyl and dimethyl compounds can cause diarrhea and damage to the kidneys. [ATSDR ToxProfiles]
安全と保護具
Exposure Control and Personal Protection
TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CH8100000
- ridadr
- UN 3465 6.1/PG 3
- 毒性
- LD50 ipr-mus: 1930 mg/kg JPETAB 74,210,42
- hs_code
- 29310099
- risk_code
- 23/25-50/53
- 安衛法
- 特化則 特定化学物質(管理第2類)
- hazard_code
- T,N
- safety_code
- 20/21-28-45-60-61
- hazard_class
- 6.1
- packing_group
- III
- 毒劇物取締法
- 毒物
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
用途と製造
応用分野
用途合成原料。
使用Phenylarsine oxide is used as a poultry coccidiostat in veterinary medicine. It is also used in a membrane-permeable protein tyrosine phosphatase inhibitor.
一般的な説明Phenylarsine oxide (PhAsO4) is a bifunctional SH group chemical. It is hydrophobic in nature.
上流・下流製品情報
上流原料
サプライヤー50 社
補足説明
定義ChEBI: An arsine oxide derived from phenylarsine.
関連反応
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