ContaminantDB: Phosacetim

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:44:26 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004418

Identification

Common Name

Phosacetim

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[Bis(4-chlorophenoxy)(sulphanylidene)--phosphanyl]ethanimidamide	Generator
Gophacide	MeSH
Phosacetim	MeSH
N-[Bis(4-chlorophenoxy)(sulphanylidene)-λ⁵-phosphanyl]ethanimidamide	Generator

Chemical Formula

C₁₄H₁₃Cl₂N₂O₂PS

Average Molecular Mass

375.200 g/mol

Monoisotopic Mass

373.981 g/mol

CAS Registry Number

4104-14-7

IUPAC Name

N-[bis(4-chlorophenoxy)(sulfanylidene)-λ⁵-phosphanyl]ethanimidamide

Traditional Name

gophacide

SMILES

CC(=N)NP(=S)(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)

InChI Key

XIBXUAZIZXDFTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organic thiophosphoric acid or derivatives
Thiophosphoric acid ester
Amidine
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:82260 )

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	0.00097 g/L	ALOGPS
logP	4.65	ALOGPS
logP	4.34	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	5.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.35 m³·mol⁻¹	ChemAxon
Polarizability	34.62 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0019000000-6ddfc96aac1584cabea6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-8915000000-6300b74850408656703c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3943000000-3ba3fe1145a44c80588b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0509000000-5ab71fc1bdd20d8f492e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0029000000-aa4bd40f70d1eeb5cd37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3924000000-449242050deb3f0dc3ff	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

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

20056

Kegg Compound ID

C19140

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phosacetim (CHEM004418)

Structure for CHEM004418: Phosacetim