Cannabis Compound Database: Showing Compound Card for Acephate (CDB006227)

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Record Information

Version

1.0

Created at

2020-07-28 20:21:24 UTC

Updated at

2020-11-18 16:40:15 UTC

CannabisDB ID

CDB006227

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Acephate

Description

Acephate, also known as acetamidophos or acephic acid, 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 a significant number of articles have been published on Acephate.

Structure

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

Synonyms

Value	Source
Acetamidophos	ChEBI
Acetylphosphoramidothioic acid O,S-dimethyl ester	ChEBI
N-(Methoxy(methylthio)phosphinoyl)acetamide	ChEBI
O,S-Dimethyl acetylamidothiophosphate	ChEBI
O,S-Dimethylacetylphosphoroamidothioate	ChEBI
Acetylphosphoramidothioate O,S-dimethyl ester	Generator
O,S-Dimethyl acetylamidothiophosphoric acid	Generator
O,S-Dimethylacetylphosphoroamidothioic acid	Generator
Acephic acid	Generator
Orthene	HMDB
O,S-Dimethyl N-acetyl phosphoramidothioate	HMDB

Chemical Formula

C₄H₁₀NO₃PS

Average Molecular Weight

183.166

Monoisotopic Molecular Weight

183.011900393

IUPAC Name

N-[methoxy(methylsulfanyl)phosphoryl]ethanimidic acid

Traditional Name

orthene

CAS Registry Number

30560-19-1

SMILES

COP(=O)(SC)N=C(C)O

InChI Identifier

InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)

InChI Key

YASYVMFAVPKPKE-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 nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:34520 )
organothiophosphate insecticide (CHEBI:34520 )
mixed diacylamine (CHEBI:34520 )
phosphoramide (CHEBI:34520 )
Phosphoramido insecticides (C14426 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.46	ALOGPS
logP	0.038	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.57 m³·mol⁻¹	ChemAxon
Polarizability	16.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-000g-9400000000-d893efedc95eeaf8effb	2014-10-20	View Spectrum
Predicted GC-MS	Acephate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Acephate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Acephate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Acephate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-0006-0900000000-31a41e18b6879b3677e3	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-0006-0900000000-6872feb4d8bb8fba6ae2	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-006x-0900000000-9383d699f5d76d8695d7	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-00dl-0900000000-eb6e1d653dc0e1c0c7a6	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 50V, positive	splash10-00dl-0900000000-373ac93df09e3d99a747	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0006-0900000000-a0e0c32a7141fe16454c	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-01ox-0900000000-7342f038060b24e1b3db	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, negative	splash10-001l-0900000000-1eae652f6550bcc1c3f9	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-002f-2900000000-465a27f63f9ec638ae8a	2020-08-04	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-056r-9000000000-5d481d53939db5ab38d0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-056r-9100000000-7516b07de3c668545f6e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9000000000-a3d4c621409fbe04fe4f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-056r-9100000000-11570f52ad761e8bb3dc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a6u-9400000000-f7d9a542694720e5d5a8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-0900000000-7ada730c27884b185eac	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-01t9-9000000000-12bcc503c0ca532e898f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-3900000000-43fa8373838fd1cadd9e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00dl-0900000000-373ac93df09e3d99a747	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-f5c73e90c92244ac1e98	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-8900000000-8fb8f18f81b00a48a9c0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9500000000-68f3aca4d8b0edadea8b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9400000000-2a66e01029c1323c88ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-1900000000-c74cd1ef6c4627e11bb9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-5607a2c51154cefeb2c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-fc4140606bfa154b08fe	2016-08-03	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

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

HMDB0247901

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1905

KEGG Compound ID

C14426

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acephate

METLIN ID

Not Available

PubChem Compound

1982

PDB ID

Not Available

ChEBI ID

34520

References

General References

Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]

Showing Compound Card for Acephate (CDB006227)

Structure for CDB006227 (Acephate)