CAS 114680-61-4 Sulcotrione (HCID 91760)

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Basic information

CAS: 114680-61-4
Standard SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
InChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-N
Molecular formula: C14H13ClO5S
Average molar mass: 328.8 g/mol
Monoisotopic mass: 328.0172222

Overview

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.

Names & identifiers

Preferred name: Sulcotrione
IUPAC: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
English name: 2-(2-chloro-4-methylsulfonyl-benzoyl)cyclohexane-1,3-dione
Molecular formula: C14H13ClO5S
Molecular weight: 0

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 93.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 546

Experimental & physicochemical properties

Pesticides · 4 items

Herbicides

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

Herbicides

Safety & regulation

GHS classification

GHS Classification · 6 items

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)

Hazard information

Regulatory Information · 2 items

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 items

Skin Sens. 1A (100%)

Reproductive toxicity - category 2

Repr. 2

Chemistry & industry

Pharmacology

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