ContaminantDB: Dialifor

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:46:48 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004484

Identification

Common Name

Dialifor

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O-Diethyl {[2-chloro-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]sulfanyl}phosphonothioic acid	Generator
O,O-Diethyl {[2-chloro-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]sulphanyl}phosphonothioate	Generator
O,O-Diethyl {[2-chloro-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]sulphanyl}phosphonothioic acid	Generator
O,O-Diethyl S-(2-chloro-1-phthalimidoethyl) phosphorodithioate	MeSH
Torak	MeSH
Torak ec 24	MeSH
Dialifor	MeSH

Chemical Formula

C₁₄H₁₇ClNO₄PS₂

Average Molecular Mass

393.840 g/mol

Monoisotopic Mass

393.003 g/mol

CAS Registry Number

10311-84-9

IUPAC Name

O,O-diethyl {[2-chloro-1-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]sulfanyl}phosphonothioate

Traditional Name

dialifor

SMILES

CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3

InChI Key

MUMQYXACQUZOFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Carboxylic acid imide, n-substituted
Dithiophosphate o-ester
Dithiophosphate s-ester
Benzenoid
Carboxylic acid imide
Organic dithiophosphate
Carboxylic acid derivative
Organothiophosphorus compound
Sulfenyl compound
Azacycle
Alkyl halide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alkyl chloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoindoles (CHEBI:82158 )
Acaricides (C19028 )

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	0.0022 g/L	ALOGPS
logP	3.95	ALOGPS
logP	3.82	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.45 m³·mol⁻¹	ChemAxon
Polarizability	37.04 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	splash10-0aor-1829000000-4b30b94804e742af8582	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0391000000-7882ed5d62fd52506ef1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1290000000-b993696255bf02a7b7e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9330000000-6914aee1b71c76301b07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052e-0419000000-ea9aa6e689ced15b8b6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r2i-0469000000-5d4d9cd9b8301c04a0ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-0901000000-b3a6298718678004b553	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-62a9a80d57af68835a0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0916000000-6cec2747e887659fc7c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-986d116cf34911b93b3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-95e9b0d310d37d515509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r0d-0904000000-dc37546454d4fcccd19d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-0900000000-2f1b30f631be22e0a2dc	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

HMDB0251126

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

23490

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19028

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dialifor (CHEM004484)

Structure for CHEM004484: Dialifor