MiMeDB: Showing metabocard for Diethylphosphate (MMDBc0032064)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:00:42 UTC

Update Date

2022-08-31 18:29:39 UTC

MiMeDB ID

MMDBc0032064

Metabolite Identification

Common Name

Diethylphosphate

Description

NULL

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
Diethylphosphoric acid	ChEBI
O,O-Diethylphosphoric acid	ChEBI
O,O-Diethylphosphate	Generator
Diethyl phosphate	MeSH
Diethyl phosphate, chromium (+3) salt	MeSH
Diethyl phosphate, sodium salt	MeSH
DEP	HMDB
Di-ethyl phosphate	HMDB
Diethyl acid phosphate	HMDB
Diethyl hydrogen phosphate	HMDB
Diethyl phosphoric acid	HMDB
DPF	HMDB
Ethyl phosphate	HMDB
O,O-Diethyl hydrogen phosphate	HMDB
O,O-Diethyl phosphate	HMDB
Phosphoric acid diethyl ester	HMDB
Diethylphosphate	ChEBI
Diethyl hydrogen phosphoric acid	Generator, HMDB

Chemical Formula

C₄H₁₁O₄P

Average Molecular Weight

154.1015

Monoisotopic Molecular Weight

154.039495352

IUPAC Name

diethoxyphosphinic acid

Traditional Name

diethyl phosphoric acid

CAS Registry Number

Not Available

SMILES

CCOP(O)(=O)OCC

InChI Identifier

InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)

InChI Key

UCQFCFPECQILOL-UHFFFAOYSA-N

Chemical Taxonomy

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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dialkyl phosphate (CHEBI:27708 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	44.1 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.45	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Acidic)	1.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.11 m³·mol⁻¹	ChemAxon
Polarizability	13.86 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-4900000000-294a52a603382bfaa543	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0udi-0900000000-66ba682d35b3d8da27cb	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9800000000-a7c39957412f58baa3dc	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-a80db507a9f92dc8e8dc	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-74ebac8f0ccd57c6cf36	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-852694d793f0cdedbe66	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-2900000000-0996f2acaca4f0378a8e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9300000000-7ad57dadba1dfa80fb5c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9300000000-116e8a80cf2a89f620b3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-91ccdf926ebb73f9befc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9700000000-6f4a1df48257e4a70300	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-040631eee3a1988c9f1a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-9600000000-3940ef4cb3b65a338b15	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-a0eaeac3cd0e352aaed1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0532-9300000000-eb72354c2cc63e08a568	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-4900000000-5f1587507cc12eb32d4c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-3cc436bad54d0fb85f59	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
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, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H 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	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H 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	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76deb8d20>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.000729	0.000421	0.000998	Adult (>18 years old)	Not Specified	Normal	HMDB	National Health and Nutrition Examination Survey (NHANES Survey) 2013	details
Human	Detected and Quantified	0.00105	0.000638	0.00173	Children (1-13 years old)	Not Specified	Normal	HMDB	National Health and Nutrition Examination Survey (NHANES Survey) 2013	details
Human	Detected and Quantified	0.00323	0.00237	0.00429	Adult (>18 years old)	Both	Normal	HMDB	Report on Human Biomonitoring of Environmental Chemicals in Canada (2010). ISBN 978-1-100-15618-7. Cat no. H128-1/10-601E	details
Human	Detected and Quantified	0.00452	0.00268	0.00710		Both	Normal	HMDB	Report on Human Biomonitoring of Environmental Chemicals in Canada (2010). ISBN 978-1-100-15618-7. Cat no. H128-1/10-601E	details
Human Urine	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057	details
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057	details

External Links

HMDB ID

HMDB0012209

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028854

KNApSAcK ID

Not Available

Chemspider ID

634

KEGG Compound ID

C06608

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

654

PDB ID

Not Available

ChEBI ID

27708

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Timchalk C, Busby A, Campbell JA, Needham LL, Barr DB: Comparative pharmacokinetics of the organophosphorus insecticide chlorpyrifos and its major metabolites diethylphosphate, diethylthiophosphate and 3,5,6-trichloro-2-pyridinol in the rat. Toxicology. 2007 Jul 31;237(1-3):145-157. doi: 10.1016/j.tox.2007.05.007. Epub 2007 May 18. [PubMed:17590257 ]

Showing metabocard for Diethylphosphate (MMDBc0032064)

MOL for #<Metabolite:0x000055b76deabe68>

3D MOL for #<Metabolite:0x000055b76deabe68>

3D SDF for #<Metabolite:0x000055b76deabe68>

3D-SDF for #<Metabolite:0x000055b76deabe68>

PDB for #<Metabolite:0x000055b76deabe68>

3D PDB for #<Metabolite:0x000055b76deabe68>

SMILES for #<Metabolite:0x000055b76deabe68>

INCHI for #<Metabolite:0x000055b76deabe68>

Structure for #<Metabolite:0x000055b76deabe68>

3D Structure for #<Metabolite:0x000055b76deabe68>