ContaminantDB: EPN

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:42:46 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004371

Identification

Common Name

EPN

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
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
Ethyl p-nitrophenyl benzenethionophosphonate	ChEBI
O-Ethyl O-(4-nitrophenyl)phenylphosphonothioate	ChEBI
O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate	ChEBI
O-Ethyl O-p-nitrophenyl phenylphosphonothioate	ChEBI
O-Ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester	ChEBI
Ethyl p-nitrophenyl benzenethionophosphonic acid	Generator
O-Ethyl O-(4-nitrophenyl)phenylphosphonothioic acid	Generator
O-Ethyl O-(p-nitrophenyl) phenylphosphonothioic acid	Generator
O-Ethyl O-p-nitrophenyl phenylphosphonothioic acid	Generator
O-Ethyl phenylphosphonothioate O-(4-nitrophenyl) ester	Generator
Ethoxy-(4-nitrophenoxy)-phenyl-sulphanylidene-$l^{5}-phosphane	Generator
Phenylphosphonothioic acid, 2-ethyl 2-(4-nitrophenyl) ester	MeSH
EPN-300	MeSH
O-Ethyl-O-(4-nitrophenyl)phenylphosphonothioate	MeSH
EPN 300	MeSH

Chemical Formula

C₁₄H₁₄NO₄PS

Average Molecular Mass

323.300 g/mol

Monoisotopic Mass

323.038 g/mol

CAS Registry Number

2104-64-5

IUPAC Name

O-ethyl O-4-nitrophenyl phenylphosphonothioate

Traditional Name

santox

SMILES

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

InChI Identifier

InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

InChI Key

AIGRXSNSLVJMEA-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
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organothiophosphorus compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic phosphonate (CHEBI:34733 )
phosphonic ester (CHEBI:34733 )
organothiophosphate insecticide (CHEBI:34733 )
Organophosphorus insecticides (C14434 )

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	0.00099 g/L	ALOGPS
logP	4.88	ALOGPS
logP	4.65	ChemAxon
logS	-5.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.05 m³·mol⁻¹	ChemAxon
Polarizability	30.97 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	splash10-002n-2691000000-3e634e3980f6225283dd	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	splash10-00di-1009000000-6dab6913d736f84cc794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05j0-9138000000-5535ee984b6767374052	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0032-9500000000-d8e4d63ad369694b3a32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-12ffbc59e9a84be07e92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-3109000000-8b7ac2191473ada66e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01sl-6961000000-5ea6ee5bbbcfd18c71e2	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

EPN

Chemspider ID

Not Available

ChEBI ID

34733

PubChem Compound ID

16421

Kegg Compound ID

C14434

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

EPN (CHEM004371)

Structure for CHEM004371: EPN