ジチオりん酸O,O-ジエチルS-[(tert-ブチルスルホニル)メチル]

Terbufos sulfone

HCID 41718CAS 56070-16-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C
InChIKey: DWZSTEUTHNUVQD-UHFFFAOYSA-N
分子式: C9H21O4PS3
平均分子量: 320.4 g/mol
単同位体質量: 320.03395967

名称と識別子

優先名称: Terbufos sulfone
IUPAC: tert-butylsulfonylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
現地名: ジチオりん酸O,O-ジエチルS-[(tert-ブチルスルホニル)メチル]
英語名: TERBUFOS-SULFONE
分子式: C9H21O4PS3
分子量: 320.43

名称と別名

TERBUFOS SULFONE56070-16-7DTXSID1042443U2V9FRY9P2DTXCID9022443Phosphorodithioic acid, S-(((1,1-dimethyethyl)sulfonyl)methyl) O,O-diethyl esterRefChem:891388Terbufos-sulfonetert-butylsulfonylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphaneUNII-U2V9FRY9P2TerbufosSulfoneTERBUFOS SULPHONE

名称をさらに表示

テルブホススルホンジチオりん酸O,O-ジエチルS-[(tert-ブチルスルホニル)メチル]テルブホス‐スルホン標準品テルブホススルホン STANDARDテルブホススルホン Standard, 100 µg/mL in MeOHO,O-ジエチル {[(2-メチルプロパン-2-スルホニル)メチル]スルファニル}ホスホノチオアートカウンタースルホンテルブホス-スルホン標準品TERBUFOSSULPHONE*Sudan Impurity 31TERBUFOS-SULFONE PESTANALC17270400 Terbufos-sulfoneterbufos sulfone in AcetoneTerbufos sulfone in AcetonitrileTerbufos sulfone Solution, 100ppmTerbufos sulfone Solution, 1000ppmTerbos-SulfoneSolution,100mg/L,1ml

SCHEMBL5933954CHEMBL3560248MSK20089Tox21_304046NCGC00357253-01Terbufos-sulfone 1000 |Ig/mL in AcetoneCAS-56070-16-7NS00001573

データベース識別子

CAS: 56070-16-7
PubChem CID: 41718
DTXSID: DTXSID1042443
ChEMBL: CHEMBL3560248
UNII: U2V9FRY9P2
EC Number: 634-681-6
Nikkaji: J303.813K

物性

構造計算による物性

XLogP: 2.5
極性表面積: 118 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 8
重原子数: 17
形式電荷: 0
複雑度: 357

実験および物理化学的性質

Kovats Retention Index · 2 件

2002

2044.2

Collision Cross Section · 2 件

171.3 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1042443]

172.88 Å² [M+H]+ [CCS Type: TW]

物理化学的性質

沸点: 411.5 · 411.5±47.0 °C(Predicted)
比重(密度): 1.2 · 1.2000 (rough estimate)
屈折率: 1.521 · 1.5210 (estimate)
貯蔵温度: 2 · 2-8°C
水溶解度: 407.8 mg/L · 407.8mg/L(18.5℃)
BRN: 2279368 · 2279368
InChI: 1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3
InChIKey: DWZSTEUTHNUVQD-UHFFFAOYSA-N
SMILES: CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C
EPAの化学物質情報: Terbufos sulfone (56070-16-7)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 2 (100%)；Acute Tox. 2 (100%)；Acute Tox. 1 (100%)

毒性情報

USGS Health-Based Screening Levels for Evaluating Water-Quality · 3 件

Terbufos sulfone

Pesticide degradation product

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

安全データ

wgk: 3
ridadr: UN 2810 6.1/PG 1
risk_code: 26/27/28
消防法: 危-4-3-III
hazard_code: T+
safety_code: 36/37/39-45
Hazard Classifications: Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 Oral
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野

使用Terbufos Sulfone is used in the inhibition of nicosulfuron metabolite by terbufos metabolites in maize.

上流・下流製品情報

上流原料

テルブホス

下流製品

ジチオりん酸O,O-ジエチルS-(tert-ブチルスルフィニルメチル)

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