Phenylphosphate

Identification

Generic Name
Phenylphosphate
DrugBank Accession Number
DB03298
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 174.0911
Monoisotopic: 174.008195224
Chemical Formula
C6H7O4P
Synonyms
  • Monophenylphosphate
  • Phenolic phosphate
  • Phenyl phosphate
  • Phenylphosphoric acid
  • Phosphoric acid, monophenyl ester

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Phenyl phosphates
Alternative Parents
Phenoxy compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organooxygen compound / Phenoxy compound / Phenyl phosphate
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aryl phosphate (CHEBI:37548)
Affected organisms
Not Available

Chemical Identifiers

UNII
75M88J863E
CAS number
701-64-4
InChI Key
CMPQUABWPXYYSH-UHFFFAOYSA-N
InChI
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
IUPAC Name
phenoxyphosphonic acid
SMILES
OP(O)(=O)OC1=CC=CC=C1

References

Synthesis Reference

Olga Weinberg, "Preparation of phenylphosphate esters of 4,4'-biphenol." U.S. Patent US20030171463, issued September 11, 2003.

US20030171463
General References
Not Available
KEGG Compound
C02734
PubChem Compound
12793
PubChem Substance
46506113
ChemSpider
12267
BindingDB
14675
ChEBI
37548
ChEMBL
CHEMBL26128
ZINC
ZINC000001529512
PDBe Ligand
HPS
PDB Entries
1o4o / 7moi

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility7.64 mg/mLALOGPS
logP0.67ALOGPS
logP1.02Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.79Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity38.91 m3·mol-1Chemaxon
Polarizability14.19 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6428
Blood Brain Barrier+0.8839
Caco-2 permeable-0.566
P-glycoprotein substrateNon-substrate0.7467
P-glycoprotein inhibitor INon-inhibitor0.926
P-glycoprotein inhibitor IINon-inhibitor0.99
Renal organic cation transporterNon-inhibitor0.9118
CYP450 2C9 substrateNon-substrate0.7705
CYP450 2D6 substrateNon-substrate0.8382
CYP450 3A4 substrateNon-substrate0.6296
CYP450 1A2 substrateNon-inhibitor0.8798
CYP450 2C9 inhibitorNon-inhibitor0.8789
CYP450 2D6 inhibitorNon-inhibitor0.9405
CYP450 2C19 inhibitorNon-inhibitor0.8257
CYP450 3A4 inhibitorNon-inhibitor0.881
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.893
Ames testNon AMES toxic0.9327
CarcinogenicityNon-carcinogens0.6659
BiodegradationNot ready biodegradable0.6125
Rat acute toxicity1.9120 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8077
hERG inhibition (predictor II)Non-inhibitor0.9067
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-01p9-2891000000-e37a5c165b555c9aee43
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00fr-5900000000-7551784761881028ac35
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-b98ca16de2cca2c926b9
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-5ad20d90b6714cc35dbf
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-9cb2fefadcb1731e3384
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-b7d118daff9fa001d2cd
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-0900000000-4528fa033369efb85555
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-053r-1900000000-0c431114e864fde60cdb
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00lr-3900000000-f84099310300fe9824f2
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0159-4900000000-873a33370f85ee2b2525
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-014u-9500000000-b1fa95f3fe9d70a6f780
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-16284320b93d4c473139
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4ff89df58f14ee9f44b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-9100000000-a17b880ab7c4e7e138db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4947f1e632ed08e8bf56
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-3a0200f325937b774050
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-9000000000-ca58a70a2de35d2ad902
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.1329969
predicted
DarkChem Lite v0.1.0
[M-H]-99.98399
predicted
DeepCCS 1.0 (2019)
[M+H]+103.696976
predicted
DeepCCS 1.0 (2019)
[M+Na]+113.041824
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sh3/sh2 adaptor activity
Specific Function
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
Gene Name
SRC
Uniprot ID
P12931
Uniprot Name
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight
59834.295 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52