ContaminantDB: Cyanophos

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:43:19 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004387

Identification

Common Name

Cyanophos

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Dimethoxyphosphinothioyloxy)benzonitrile	ChEBI
Ciafos	ChEBI
O,O-Dimethyl O-(4-cyanophenyl) thionophosphate	ChEBI
O,O-Dimethyl-O-p-cyanophenyl phosphorothioate	ChEBI
O-(4-Cyanophenyl) O,O-dimethyl thiophosphate	ChEBI
O-p-Cyanophenyl O,O-dimethyl phosphorothioate	ChEBI
Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester	ChEBI
O,O-Dimethyl O-(4-cyanophenyl) thionophosphoric acid	Generator
O,O-Dimethyl-O-p-cyanophenyl phosphorothioic acid	Generator
O-(4-Cyanophenyl) O,O-dimethyl thiophosphoric acid	Generator
O-p-Cyanophenyl O,O-dimethyl phosphorothioic acid	Generator
Phosphorothioate, O-(4-cyanophenyl) O,O-dimethyl ester	Generator
Cyanox	MeSH
Cyanophos	MeSH

Chemical Formula

C₉H₁₀NO₃PS

Average Molecular Mass

243.220 g/mol

Monoisotopic Mass

243.012 g/mol

CAS Registry Number

2636-26-2

IUPAC Name

O-4-cyanophenyl O,O-dimethyl phosphorothioate

Traditional Name

cyanox

SMILES

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

InChI Identifier

InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

InChI Key

SCKHCCSZFPSHGR-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
Phenoxy compound
Thiophosphate triester
Benzonitrile
Benzenoid
Monocyclic benzene moiety
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38621 )
organothiophosphate insecticide (CHEBI:38621 )
Organophosphorus insecticides (C18397 )
a small molecule (CPD-8968 )

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	0.23 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.52	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.59 m³·mol⁻¹	ChemAxon
Polarizability	22.34 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-046u-6690000000-2900208ca724c1f44891	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	splash10-0006-0090000000-3291d8c67e3b837514dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-fa4cedfe5d940b6c3d1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-6390000000-e8aedc16349dc055c215	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-2a87e5f594d6d2a51fea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-35a7c9a44d909f98b81a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7590000000-df36c892b4020a79ca40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0290000000-90e6baa4347eda4294a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0590000000-7b07ee2dcf86dc0fa7c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-8900000000-3e9487f6c8c7e7397d17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-fd1509cd8bfa5c51abc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-fd1509cd8bfa5c51abc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9700000000-ad743aece92b12e4bb91	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

HMDB0250614

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

Cyanophos

Chemspider ID

16569

ChEBI ID

38621

PubChem Compound ID

Not Available

Kegg Compound ID

C18397

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cyanophos (CHEM004387)

Structure for CHEM004387: Cyanophos