ContaminantDB: Pyraclofos

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:44 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043837

Identification

Common Name

Pyraclofos

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Boltage	ChEBI
O-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate	ChEBI
Phosphorothioic acid, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester	ChEBI
Voltage	ChEBI
O-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphoric acid	Generator
Phosphorothioate, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester	Generator
1-(4-Chlorophenyl)-4-[ethoxy(propylsulphanyl)phosphoryl]oxypyrazole	Generator
O-(1-(4-Chlorophenyl)-4-pyrazolyl) O-ethyl S-propyl phosphorothioate	MeSH
Pyraclofos	MeSH
1-(4-Chlorophenyl)-1H-pyrazol-4-yl ethyl (propylsulfanyl)phosphonic acid	Generator
1-(4-Chlorophenyl)-1H-pyrazol-4-yl ethyl (propylsulphanyl)phosphonate	Generator
1-(4-Chlorophenyl)-1H-pyrazol-4-yl ethyl (propylsulphanyl)phosphonic acid	Generator

Chemical Formula

C₁₄H₁₈ClN₂O₃PS

Average Molecular Mass

360.790 g/mol

Monoisotopic Mass

360.046 g/mol

CAS Registry Number

89784-60-1

IUPAC Name

1-(4-chlorophenyl)-1H-pyrazol-4-yl ethyl (propylsulfanyl)phosphonate

Traditional Name

boltage

SMILES

CCCSP(=O)(OCC)OC1=CN(N=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3

InChI Key

QHGVXILFMXYDRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Sulfenyl compound
Organothiophosphorus compound
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:38876 )
organochlorine insecticide (CHEBI:38876 )
organic thiophosphate (CHEBI:38876 )
organothiophosphate insecticide (CHEBI:38876 )
monochlorobenzenes (CHEBI:38876 )
Organophosphorus insecticides (C18406 )

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	0.084 g/L	ALOGPS
logP	3.85	ALOGPS
logP	4.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.56 m³·mol⁻¹	ChemAxon
Polarizability	36.02 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	splash10-000x-6219000000-416f661d2b76cc585b9a	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	splash10-004i-6219000000-51b9aa9064454ed9159e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9201000000-dda3cbaa443d86e8d1b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016u-9400000000-811473c49d60ee9629c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06si-0519000000-2b15ca1fbc96dcb846e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-2319000000-81c8d2a80e1c7a66d87d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-1941000000-29a15829f520d51bddf1	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

HMDB0256939

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

84364

ChEBI ID

38876

PubChem Compound ID

Not Available

Kegg Compound ID

C18406

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pyraclofos (CHEM043837)

Structure for CHEM043837: Pyraclofos