ContaminantDB: Cyanofenphos

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:25 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008114

Identification

Common Name

Cyanofenphos

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-Ethyl O-(4-cyanophenyl)phenylphosphonothioate	MeSH
O-p-Cyanophenyl O-ethyl phenylphosphonothioate	MeSH
Surecide	MeSH
Cyanophenphos	MeSH
Cyanophenphos, (+-)-isomer	MeSH
Cyanophenphos, (-)-isomer	MeSH
Cyanofenphos	MeSH
O-4-Cyanophenyl O-ethyl phenylphosphonothioic acid	Generator

Chemical Formula

C₁₅H₁₄NO₂PS

Average Molecular Mass

303.320 g/mol

Monoisotopic Mass

303.048 g/mol

CAS Registry Number

13067-93-1

IUPAC Name

O-4-cyanophenyl O-ethyl phenylphosphonothioate

Traditional Name

cyanofenphos

SMILES

CCOP(=S)(OC1=CC=C(C=C1)C#N)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3

InChI Key

LRNJHZNPJSPMGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl phenylphosphonothioates. These are aromatic compounds containing a phenylphosphonothioate group, which is O-esterified with another phenyl group. They have the general structure OP(R)(=S)OR', where R,R'=phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylphosphonothioates

Direct Parent

Phenyl phenylphosphonothioates

Alternative Parents

Substituents

Phenyl phenylphosphonothioate
Phenyl ethylphosphonothioate
Phenoxy compound
Benzonitrile
Organothiophosphorus compound
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

nitrile (CHEBI:82112 )
benzenes (CHEBI:82112 )
Organophosphorus insecticides (C18973 )

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	0.0073 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.51	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.25 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.45 m³·mol⁻¹	ChemAxon
Polarizability	30.6 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	splash10-004i-4490000000-e2a5c63465ee974aa6a0	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	splash10-0ufr-2398000000-5451064065a8edc14bf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00c1-9861000000-9a6817d8c1096aae5b9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-9400000000-f91fcc31e6e815dc3764	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-1296000000-310421112991dfb4f59e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0lkc-3890000000-f557535bf78c181349ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdi-9870000000-0ec43298073cbbddb9c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0119000000-53b1687903517050b85e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0393000000-a5f07b13acb0a7fd7a6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1890000000-bc0b8e04d8a3b6deda83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0039000000-7559996cdad6092393d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0091000000-73f4e4225bc22b7af119	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-4950000000-3565108ce3a0db7f237f	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

HMDB0250608

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

23911

ChEBI ID

Not Available

PubChem Compound ID

25669

Kegg Compound ID

C18973

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cyanofenphos (CHEM008114)

Structure for CHEM008114: Cyanofenphos