Sulcotrione

HCID 91760

基本情報

CAS: 114680-61-4
標準SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
InChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-N
分子式: C14H13ClO5S
平均分子量: 328.8 g/mol
単同位体質量: 328.0172222

概要

Sulcotrione is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as a carotenoid biosynthesis inhibitor, a herbicide, a xenobiotic and an environmental contaminant. It is a beta-triketone, a member of cyclohexanones, a sulfone and an aromatic ketone.

名称と識別子

優先名称: Sulcotrione
IUPAC: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
英語名: 2-(2-chloro-4-methylsulfonyl-benzoyl)cyclohexane-1,3-dione
分子式: C14H13ClO5S
分子量: 0

名称と別名

Sulcotrione99105-77-8mikado5UEH9SXW7VSC-0051ICI-A-00512-(2-chloro-4-mesylbenzoyl)cyclohexane-1,3-dione2-(2-Chloro-4-methanesulfonylbenzoyl)-1,3-cyclohexanedioneDTXSID9058230CHEBI:83465RefChem:186471DTXCID8031998

名称をさらに表示

619-394-6680-283-02-(2-Chloro-4-(methylsulfonyl)benzoyl)cyclohexane-1,3-dione2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dioneSulcotrione [ISO]1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)benzoyl]-2-[2-Chloro-4-(methylsulfonyl)benzoyl]-1,3-cyclohexanedione2-(2-CHLORO-4-METHYLSULFONYL-BENZOYL)CYCLOHEXANE-1,3-DIONE

データベース識別子

CAS: 114680-61-4、99105-77-8
PubChem CID: 91760
DTXSID: DTXSID9058230
ChEMBL: CHEMBL2252422
ChEBI: CHEBI:83465
UNII: 5UEH9SXW7V
EC Number: 619-394-6、680-283-0
Nikkaji: J660.087E

物性

構造計算による物性

XLogP: 1.5
極性表面積: 93.7 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 21
形式電荷: 0
複雑度: 546

実験および物理化学的性質

Pesticides · 4 件

Herbicides

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

Herbicides

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P260, P261, P272, P273, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P260, P261, P272, P273, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

Commission Regulation (EC) No 1490/2002

2008/125, Reg. (EU) 2017/195, Reg. (EU) 2022/708, Reg. (EU) 2023/1446, Reg. (EU) No 540/2011

Hazard Classes and Categories · 4 件

Skin Sens. 1A (100%)

Reproductive toxicity - category 2

Repr. 2

化学と産業

薬理情報

MeSH Pharmacological ClassificationPesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.