ContaminantDB: sulcotrione

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 09:58:20 UTC

Update Date

2016-11-09 01:22:42 UTC

Accession Number

CHEM042565

Identification

Common Name

sulcotrione

Class

Small Molecule

Description

An aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2.

Contaminant Sources

STOFF IDENT Compounds

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000g-9461000000-ee35a3579dadf31a54b7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-01ot-0090000000-fc0d45edf9c905a11b5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0920000000-d74526fe107d8db96936	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0006-0090000000-934210a1c4930140ddb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-0091000000-7abdd31dcea4c275e92d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0059-0009000000-6c5bb51de87de1fcd74e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9200000000-29b622b29ca678ac81cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-03dr-0900000000-a2a43ef959cdb898e014	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-06rj-0960000000-675260ab3002f873507a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-03di-0920000000-f23ab21eda7fb8eb1185	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-052r-0910000000-269ace95ce3b5f9e0bbb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0006-0090000000-817ed9c170e0ca0fc058	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014i-0090000000-c9ee15a707c3fc43689b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014l-0090000000-3f70be0dfe02abc5a0cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-0091000000-147e6a962efe006d2249	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-0090000000-789f8da7a8b56ee6d48f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-06vi-2904000000-7e4710a5ce91a9fc12ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-0090000000-4ec8206ecc0e7eaeaef7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0920000000-3ddb75eebaedf3e8ff59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-23678a99b53247c6433a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002r-0918000000-c7f1d70135dc75e9338e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00n0-3977000000-bf05ed09d9e020b3acb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ko-9200000000-82d2c5b89e36d70b0399	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1209000000-e24ab772f58f251c967f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-3913000000-386bb722cc5b6df4759b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-046650bc30bdd9e0a01f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0258570

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

82858

ChEBI ID

83465

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23821594

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25052526

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25331320

sulcotrione (CHEM042565)

Structure for CHEM042565: sulcotrione