ContaminantDB: Cythioate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:36:21 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017754

Identification

Common Name

Cythioate

Class

Small Molecule

Description

Cythioate is a member of the organothiophosphate compounds that is used as an insecticide and anthelmintic. It is mainly used in veterinary as a treatment for fleas.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Proban	Kegg
Cythioic acid	Generator
Cyflee	MeSH
4-Dimethoxyphosphinothioyloxybenzenesulphonamide	Generator
Cythioate	MeSH
O,O-Dimethyl O-4-sulfamoylphenyl phosphorothioic acid	Generator
O,O-Dimethyl O-4-sulphamoylphenyl phosphorothioate	Generator
O,O-Dimethyl O-4-sulphamoylphenyl phosphorothioic acid	Generator

Chemical Formula

C₈H₁₂NO₅PS₂

Average Molecular Mass

297.280 g/mol

Monoisotopic Mass

296.989 g/mol

CAS Registry Number

115-93-5

IUPAC Name

O,O-dimethyl O-4-sulfamoylphenyl phosphorothioate

Traditional Name

proban

SMILES

COP(=S)(OC)OC1=CC=C(C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)

InChI Key

BSBSDQUZDZXGFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Phenyl thiophosphates

Alternative Parents

Substituents

Phenyl thiophosphate
Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Thiophosphate triester
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Organic nitrogen compound
Organosulfur compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.49 g/L	ALOGPS
logP	1.92	ALOGPS
logP	1.27	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.03 m³·mol⁻¹	ChemAxon
Polarizability	26.09 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-1662d2e823d0ade291e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-9318686b4e9a24d05f6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-5390000000-24b3b20adfd31e8d9d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-73e070df3674a006a61e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-0190000000-54e150136d94ca4b5cdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9150000000-229a9491f2a6c8179a4d	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

DB11392

HMDB ID

Not Available

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

Cythioate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8293

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cythioate (CHEM017754)

Structure for CHEM017754: Cythioate