Showing Compound Parathion (FDB022574)

Record Information

Version

1.0

Creation date

2011-09-21 00:16:10 UTC

Update date

2019-11-26 03:21:04 UTC

Primary ID

FDB022574

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Parathion

Description

Parathion, also known as diethyl parathion or folidol, belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. Parathion is an extremely weak basic (essentially neutral) compound (based on its pKa). Parathion exists in all living organisms, ranging from bacteria to humans. Parathion has been detected, but not quantified in, asparagus. This could make parathion a potential biomarker for the consumption of these foods. Parathion is a potentially toxic compound.

CAS Number

56-38-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 10 of 208 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	71.68 m³·mol⁻¹	ChemAxon
Polarizability	26.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H14NO5PS

IUPAC name

O,O-diethyl O-4-nitrophenyl phosphorothioate

InChI Identifier

InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

InChI Key

LCCNCVORNKJIRZ-UHFFFAOYSA-N

Isomeric SMILES

CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

Average Molecular Weight

291.261

Monoisotopic Molecular Weight

291.033029765

Classification

Description

Belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Phenyl thiophosphates

Alternative Parents

Substituents

Phenyl thiophosphate
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Thiophosphate triester
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:27928 )
organic thiophosphate (CHEBI:27928 )
organothiophosphate insecticide (CHEBI:27928 )
Organophosphorus insecticides (C06604 )
an aryl dialkyl phosphate (PARATHION )

Ontology

Ingestion

Biological location:

Biofluid and excreta:

Cerebrospinal fluid

Subcellular:

Source:

Role

Industrial application:

Household products:

Pesticide:

Environmental role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
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)	splash10-0a74-8940000000-4bf55c77de23f747eb80	2014-09-20	View Spectrum
Predicted GC-MS	Parathion, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03fr-1390000000-256208006a2b1561db1b	Spectrum
Predicted GC-MS	Parathion, 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 , positive	splash10-01p9-0090000000-fe8742077ddcdaa84280	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-0190000000-af44a385ea22b6326819	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000l-1940000000-218556da13b43e16e2bf	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01vo-2910000000-4a40f241595d8b5628d0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01vo-4900000000-c58ec980fa6b4210133c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01ox-6900000000-80ce5f0f59ebc4a62681	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-01ox-6900000000-0ae225ae5aa0b11161e3	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01p9-0090000000-699baba652581ceae2be	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000l-1940000000-15d927af1afee2c09028	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000i-0190000000-13506519f0e449b52678	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-01vo-2910000000-e81debcb63112f1a8187	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-01vo-4900000000-697208a779d2fefe32fd	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1090000000-e7daa1435a3c8202b8dc	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-1090000000-0ee220c0c9ec67d726bb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-9720000000-be163305078ac89a7681	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0390000000-3cdf27289e65564f2028	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0490000000-9b32c86de4c27c33c405	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-1940000000-6f5772e73d0e7958d6cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-9585d70a69dd82c677f0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pc-0090000000-7f509a774ae9d3a5ac84	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9340000000-b44b4f76ff61f463d2db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-f2d3ba63a2de010595cf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0290000000-b84c6ef99ca616492499	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-7910000000-fc58d956a883b5d8b5ca	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

27928

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01355

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Parathion

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
Cytochrome P450 2D6	CYP2D6	Q6NWU0
Cytochrome P450, family 1, subfamily A, polypeptide 1	CYP1A1	A0N0X8
Serum paraoxonase/arylesterase 1	PON1	P27169
Serum paraoxonase/arylesterase 2	PON2	Q15165
Serum paraoxonase/lactonase 3	PON3	Q15166