Showing Compound Dichlorvos (FDB012175)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:02 UTC

Update date

2018-05-29 00:56:28 UTC

Primary ID

FDB012175

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dichlorvos

Description

It is used as a household and public health fumigant, for crop protection and as an anthelmintic in animal feeds Dichlorvos or 2,2-dichlorovinyl dimethyl phosphate (DDVP) is a highly volatile organophosphate, widely used as a insecticide to control household pests, in public health, and protecting stored product from insects. It is effective against mushroom flies, aphids, spider mites, caterpillars, thrips, and whiteflies in greenhouse, outdoor fruit, and vegetable crops.

CAS Number

62-73-7

Structure

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

Synonyms

Show entries

Search:

Synonym	Source
2,2-Dichloroethenol dimethyl ate	HMDB
2,2-Dichloroethenol dimethyl phosphate	HMDB
2,2-Dichloroethenyl dimethyl ate	ChEBI
2,2-Dichloroethenyl dimethyl ic acid	Generator
2,2-Dichloroethenyl dimethyl phosphate	ChEBI
2,2-Dichloroethenyl dimethyl phosphoric acid	Generator
2,2-Dichloroethenyl oric acid dimethyl ester	HMDB
2,2-Dichloroethenyl phosphoric acid dimethyl ester	HMDB
2,2-Dichlorovinyl alcohol dimethyl ate	HMDB
2,2-Dichlorovinyl alcohol dimethyl phosphate	HMDB

Showing 1 to 10 of 110 entries

Predicted Properties

Property	Value	Source
Water Solubility	9.77 g/L	ALOGPS
logP	1.27	ALOGPS
logP	1.37	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.19 m³·mol⁻¹	ChemAxon
Polarizability	16.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H7Cl2O4P

IUPAC name

2,2-dichloroethenyl dimethyl phosphate

InChI Identifier

InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

InChI Key

OEBRKCOSUFCWJD-UHFFFAOYSA-N

Isomeric SMILES

COP(=O)(OC)OC=C(Cl)Cl

Average Molecular Weight

220.976

Monoisotopic Molecular Weight

219.945900638

Classification

Description

Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organochlorine acaricide (CHEBI:34690 )
dialkyl phosphate (CHEBI:34690 )
organophosphate insecticide (CHEBI:34690 )
alkenyl phosphate (CHEBI:34690 )
Organophosphorus insecticides (C14430 )
a small molecule (CPD-10185 )

Ontology

Ingestion

Source:

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Industrial application:

Household products:

Antimicrobial agent:

Antibacterial

Pesticide:

Fungicide

Pharmaceutical industry:

Pharmaceutical

Biological role:

Nutrient

Molecular messenger:

Neurotransmitter

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp3 88°	DFC
Charge	Not Available
Density	d254 1.42	DFC
Experimental logP	1.43	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	8 mg/mL at 20 oC	USDA PESTICIDE PROPERTIES DATABASE
Isoelectric point	Not Available
Mass Composition	C 21.74%; H 3.19%; Cl 32.09%; O 28.96%; P 14.02%	DFC
Melting Point	-60 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-7900000000-0efae19e253ed849b729	2014-09-20	View Spectrum
GC-MS	Dichlorvos, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-09877a8cb478a3cc6839	Spectrum
GC-MS	Dichlorvos, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-09877a8cb478a3cc6839	Spectrum
Predicted GC-MS	Dichlorvos, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-7950000000-d8cdc825bf993c643600	Spectrum
Predicted GC-MS	Dichlorvos, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dichlorvos, 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 , negative	splash10-001i-0900000000-f98de9faf1be0bb7aa83	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-0900000000-93c62701332435cee993	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-0900000000-f922e6ba3c6c6b90775a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-1900000000-40a51b0033ce31d71432	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-1900000000-9ef61f0d99a23257c13d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-3900000000-c65f2474371722a3bcc8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00fr-0690000000-26446ccc45ba04ecd6a2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0930000000-5337a3d357153a9b46f2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0900000000-65501644b18b2b26ba71	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-2900000000-051c8cc88647cdf4959e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-4900000000-dccb667225335d52f6d1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-6900000000-8c14f2901d28ffb6e55a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-0900000000-cc2455ee44a59b12a9f4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-004i-2900000000-c792ae223d6916b397d8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4l-0900000000-ca0ee2a0d7d29061a4c4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-052f-0900000000-347f95538a81149f9317	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0930000000-62f725b3cb5b2d33fd64	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-001i-0900000000-f922e6ba3c6c6b90775a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004i-0900000000-a16d9953cbbf3ee35661	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-e298d1b1b9fbe49cdf07	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0290000000-d903963507fb14645616	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-7920000000-49744b7423eca8f5c83d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-739bd76ae4f970ffb5dd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1970000000-20c951792dc55918ff70	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fai-4900000000-f04c27c6490895d5cc16	2016-08-03	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C 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	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C 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	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C 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