Sulcotrione

HCID 91760CAS 114680-61-4

기본 정보

표준 SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
InChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-N
분자식: C14H13ClO5S
평균 분자량: 328.8 g/mol
단동위원소 질량: 328.0172222

개요

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.

이름 및 식별자

우선 이름: Sulcotrione
IUPAC: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
영어명: 2-(2-chloro-4-methylsulfonyl-benzoyl)cyclohexane-1,3-dione
분자식: C14H13ClO5S
분자량: 0

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 93.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 546

실험 및 물리화학적 성질

Pesticides · 4건

Herbicides

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

Herbicides

안전 및 규제

GHS 분류

GHS Classification · 6건

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)

유해성 정보

Regulatory Information · 2건

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 · 4건

Skin Sens. 1A (100%)

Reproductive toxicity - category 2

Repr. 2

화학 및 산업

약리 정보

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