Cannabis Compound Database: Showing Compound Card for Ethoprophos (CDB006207)

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Record Information

Version

1.0

Created at

2020-07-28 20:15:47 UTC

Updated at

2020-11-18 16:40:14 UTC

CannabisDB ID

CDB006207

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Ethoprophos

Description

Ethoprop, also known as mocap, belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. Based on a literature review very few articles have been published on Ethoprop.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
O-Ethyl S,S-dipropyl dithiophosphate	ChEBI
Phosphorodithioic acid, O-ethyl S,S-dipropyl ester	ChEBI
O-Ethyl S,S-dipropyl dithiophosphoric acid	Generator
Phosphorodithioate, O-ethyl S,S-dipropyl ester	Generator
Mocap	MeSH

Chemical Formula

C₈H₁₉O₂PS₂

Average Molecular Weight

242.339

Monoisotopic Molecular Weight

242.056407744

IUPAC Name

ethyl bis(propylsulfanyl)phosphinate

Traditional Name

mocap

CAS Registry Number

13194-48-4

SMILES

CCCSP(=O)(OCC)SCCC

InChI Identifier

InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

InChI Key

VJYFKVYYMZPMAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Organothiophosphorus compounds

Sub Class

Not Available

Direct Parent

Organothiophosphorus compounds

Alternative Parents

Substituents

Sulfenyl compound
Organothiophosphorus compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38665 )
organothiophosphate insecticide (CHEBI:38665 )
Organophosphorus insecticides (C18687 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	-13°C	Not Available
Boiling Point	86-91 °C at 0.2 mmHg.	Not Available
Water Solubility	0.75 mg/mL at 25 °C [WAUCHOPE,RD et al.(1991A)]	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.86	ALOGPS
logP	3.22	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64.39 m³·mol⁻¹	ChemAxon
Polarizability	25.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-054o-9710000000-f6129dcf135c0b4d4c2b	2014-09-20	View Spectrum
Predicted GC-MS	Ethoprophos, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethoprophos, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 7V, positive	splash10-01bc-0690000000-8681ace6768e1d9f6326	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 14V, positive	splash10-00e9-0920000000-81a32023fd3cacfdcfc3	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 21V, positive	splash10-001i-1900000000-49bb2e6fed257324d78c	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 29V, positive	splash10-01q9-2900000000-da41148114fe30189cc5	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 36V, positive	splash10-03di-2900000000-db020804cf496556e55a	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 43V, positive	splash10-03di-3900000000-a080635f80f4e6f9d75b	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 58V, positive	splash10-03di-8900000000-45f290cd35be0f620614	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 72V, positive	splash10-03di-9300000000-cd17582805e0be99726e	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 87V, positive	splash10-03di-9100000000-c114e9081d6064271a71	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-03di-8900000000-45f290cd35be0f620614	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03di-2900000000-db020804cf496556e55a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-03di-3900000000-a080635f80f4e6f9d75b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01bc-0690000000-8681ace6768e1d9f6326	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00e9-0920000000-81a32023fd3cacfdcfc3	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-01q9-2900000000-da41148114fe30189cc5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-1900000000-49bb2e6fed257324d78c	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9360000000-9bfb4b54b4af316dddca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9320000000-63de6a51b69cfd14f42b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0793ec8eedfcf9ec6ccf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0297-1950000000-858774a13b8506b53943	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01tl-6950000000-fc7f5ce664f05ccc7de9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-1900000000-540dceb73c4f23ce2a61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014l-4950000000-ba6e1a2b9a22fff7a92d	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-f72d452eec4abd9bf86c	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-5c41d55104296e732300	2021-10-12	View Spectrum

NMR

Type	Description		View

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0252020

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3173

KEGG Compound ID

C18687

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethoprophos

METLIN ID

Not Available

PubChem Compound

3289

PDB ID

Not Available

ChEBI ID

38665

References

General References

Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]

Showing Compound Card for Ethoprophos (CDB006207)

Structure for CDB006207 (Ethoprophos)