sulcotrione (CED0014761)

Record Information

Version

1.0

Creation Date

2016-06-03 09:58:20 UTC

Update Date

2026-08-19 04:58:20 UTC

Accession Number

CHEM042565

Identification

Common Name

sulcotrione

Class

Small Molecule

Description

Sulcotrione is an organic compound with the chemical formula C14H13ClO5S and an average molecular weight of 328.76 g/mol. Regarding its chemical categorization, sulcotrione belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. The substance has been identified in or released from nine recorded sources across several sectors. Within the electrical and electronic equipment category, it is found in television systems, video games, thin magnetic films, coils, and magnets. In the building and construction sector, it is associated with roofs and floors. Additionally, it has been detected in drinking water and water supply systems, as well as in food, cookware, and food processing, specifically regarding the treatment of hops. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-chloro-4-Methanesulfonylbenzoyl)-1,3-cyclohexanedione	MeSH

Chemical Formula

C₁₄H₁₃ClO₅S

Average Molecular Mass

328.760 g/mol

Monoisotopic Mass

328.017 g/mol

CAS Registry Number

99105-77-8

IUPAC Name

2-(2-chloro-4-methanesulfonylbenzoyl)cyclohexane-1,3-dione

Traditional Name

ICIA0051 (sulcotrione)

SMILES

CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O

InChI Identifier

InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

InChI Key

PQTBTIFWAXVEPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Benzoylcyclohexane-1,3-diones

Alternative Parents

Substituents

Benzoylcyclohexane-1,3-dione
Benzenesulfonyl group
Aryl alkyl ketone
Benzoyl
1,3-diketone
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Vinylogous halide
Sulfonyl
Sulfone
Cyclic ketone
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfone (CHEBI:83465 )
aromatic ketone (CHEBI:83465 )
cyclohexanones (CHEBI:83465 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	2	ALOGPS
logP	1.75	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.86 m³·mol⁻¹	ChemAxon
Polarizability	30.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-000g-9461000000-ee35a3579dadf31a54b7	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ot-0090000000-fc0d45edf9c905a11b5a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0920000000-d74526fe107d8db96936	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-934210a1c4930140ddb2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0091000000-7abdd31dcea4c275e92d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0059-0009000000-6c5bb51de87de1fcd74e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-9200000000-29b622b29ca678ac81cc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dr-0900000000-a2a43ef959cdb898e014	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-06rj-0960000000-675260ab3002f873507a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0920000000-f23ab21eda7fb8eb1185	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052r-0910000000-269ace95ce3b5f9e0bbb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-817ed9c170e0ca0fc058	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-c9ee15a707c3fc43689b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014l-0090000000-3f70be0dfe02abc5a0cc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0091000000-147e6a962efe006d2249	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-02t9-0090000000-789f8da7a8b56ee6d48f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-06vi-2904000000-7e4710a5ce91a9fc12ad	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-4ec8206ecc0e7eaeaef7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0920000000-3ddb75eebaedf3e8ff59	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-23678a99b53247c6433a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-fa5f91ba71bfcd55e893	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0920000000-c741cab21a2c2ed1bdec	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-527d87d43fe2befbecb0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0902000000-40be611ad50ac5496ea1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01p9-0900000000-da525423b7a4ead132d5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0009000000-16bb29492cd57db769fc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-9200000000-6ddcb89ec5fe2df537e2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0902000000-01247cb283e2c506044e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01p9-0900000000-f498281a6c578f6fb050	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-02t9-9610000000-f5ca542ed92b916946f5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03xr-4910000000-ebbfec4141f3a67f37c6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0910000000-1d7d189062f4877d702a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0009000000-d8bf977e15da59ec8b70	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-02t9-9510000000-3e412b5408f05e2725e5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03xr-4910000000-a404b105ec91df917971	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-b5fb5e137a52e41fe9a0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-5b3c1b2980be1a955479	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014l-0090000000-3ac9ac16c9346588a1a5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-06rj-0960000000-ed57d6254c682060ee38	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-de4536a57145716c1cf6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0900000000-e7bb142999d5a9f54d2f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-e9eee3466ba40a89e5ca	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-44ab6e1cc230f779b487	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0005-0950000000-e99dac0c313e2185ef7d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-8e75ea2087c35e169bc0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-808aa994f80ccb5aa042	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002r-0918000000-c7f1d70135dc75e9338e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00n0-3977000000-bf05ed09d9e020b3acb1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ko-9200000000-82d2c5b89e36d70b0399	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1209000000-e24ab772f58f251c967f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-3913000000-386bb722cc5b6df4759b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9100000000-046650bc30bdd9e0a01f	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3816.0	Log mg/kg	[2100:6800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
497	Floors	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
622	Game Accessories	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	Q02110	Sus scrofa	Predicted (SEA)	0.155698
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	P93836	Arabidopsis thaliana	Predicted (SEA)	0.0778492
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	P32754	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Probable G-protein coupled receptor 27	Q9NS67	Humans	Predicted (SEA)	52.3147
Click to view 3D structure	Phosphatidylcholine transfer protein	Q9UKL6	Humans	Predicted (SEA)	36.3556
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	P32755	Rattus norvegicus	Predicted (SEA)	0.0778492
Click to view 3D structure	Prostaglandin D2 receptor	Q13258	Humans	Predicted (SEA)	78.1606
Click to view 3D structure	Thromboxane A2 receptor	P21731	Humans	Predicted (SEA)	99.1799
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	66.9503
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	474.569
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	713.099
Click to view 3D structure	Prostaglandin G/H synthase 2	P70682	Cavia porcellus	Predicted (SEA)	13.0008
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1049.1
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	863.815
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	454.484
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	395.941
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	2010.14
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	551.795
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3856.88
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	290.222
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	926.406
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q8DNV6	Streptococcus pneumoniae (strain ATCC BAA-255 / R6)	Predicted (SEA)	13.2344
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	322.218
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	413.457
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3898.69