ContaminantDB: Phosmet

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:40:26 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004300

Identification

Common Name

Phosmet

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
EPA Endocrine Screening
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Decemthion	ChEBI
Fosmet	ChEBI
O,O-Dimethyl phthalimidomethyl phosphorodithioate	ChEBI
O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate	ChEBI
O,O-Dimethyl S-phthalimidomethyl phosphorodithioate	ChEBI
PMP	ChEBI
S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester	ChEBI
S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate	ChEBI
Poron	Kegg
Del-phos	Kegg
O,O-Dimethyl phthalimidomethyl phosphorodithioic acid	Generator
O,O-Dimethyl S-(phthalimidomethyl) dithiophosphoric acid	Generator
O,O-Dimethyl S-phthalimidomethyl phosphorodithioic acid	Generator
S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioate O,O-dimethyl ester	Generator
S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphoric acid	Generator
2-(Dimethoxyphosphinothioylsulphanylmethyl)isoindole-1,3-dione	Generator
Imidan	MeSH
Phosmet	MeSH
Prolate	MeSH
Phthalophos	MeSH
N-(Mercaptomethyl)phthalimide S-(O,O-dimethyl phosphorothionate)	MeSH

Chemical Formula

C₁₁H₁₂NO₄PS₂

Average Molecular Mass

317.310 g/mol

Monoisotopic Mass

316.995 g/mol

CAS Registry Number

732-11-6

IUPAC Name

O,O-dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}phosphonothioate

Traditional Name

percolate

SMILES

COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

InChI Key

LMNZTLDVJIUSHT-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 s-ester
Benzenoid
Dithiophosphate o-ester
Carboxylic acid imide
Organic dithiophosphate
Carboxylic acid derivative
Sulfenyl compound
Organothiophosphorus compound
Azacycle
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38786 )
organothiophosphate insecticide (CHEBI:38786 )
phthalimides (CHEBI:38786 )
Organophosphorus insecticides (C18756 )

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	0.044 g/L	ALOGPS
logP	2.7	ALOGPS
logP	2.15	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7.1	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	5	ChemAxon
Refractivity	79.77 m³·mol⁻¹	ChemAxon
Polarizability	30.05 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	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-b19820d3eaa3e9d1dc43	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-66479cf96aa22f5da506	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-1a70229d4ed126c9b2d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0900000000-3a5634a2d3df7c5b6729	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03e9-1900000000-c59e05b23007bdd07bd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-06sj-3900000000-b97e04c432c88f5fa05e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-2900000000-5416ea123f416f399b05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-06sj-3900000000-289561dc5def7d76ee65	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0900000000-5f3bf6e13e40639c4fb8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03e9-0900000000-40fb8ad7426f5d8fd1a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-0900000000-6f1c61f5fce925dcd43e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0900000000-a1e4e3a449f0de3db129	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-0539000000-49b25c8befd8ddc21520	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0709000000-ec7564c84eca5cf7d93a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-2900000000-98ab874c3144dab48d36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-77bd15810a21eac2accd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0819000000-22a75a57c495dd6e3543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06sr-1980000000-e2c0485ca595f6916910	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

DB11448

HMDB ID

HMDB0256463

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

Phosmet

Chemspider ID

12367

ChEBI ID

38786

PubChem Compound ID

Not Available

Kegg Compound ID

C18756

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phosmet (CHEM004300)

Structure for CHEM004300: Phosmet