bis(4-nitrophenyl) hydrogen phosphate

Identification

Name
bis(4-nitrophenyl) hydrogen phosphate
Accession Number
DB07418
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 340.1822
Monoisotopic: 340.009651786
Chemical Formula
C12H9N2O8P
InChI Key
MHSVUSZEHNVFKW-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
IUPAC Name
bis(4-nitrophenoxy)phosphinic acid
SMILES
OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUncharacterized protein PA1000Not AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C03779
PubChem Compound
255
PubChem Substance
99443889
ChemSpider
250
BindingDB
50130915
ChEBI
3122
ChEMBL
CHEMBL1231178
HET
B4N
PDB Entries
3dh8

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0116 mg/mLALOGPS
logP2.08ALOGPS
logP2.93ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)0.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area147.4 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.82 m3·mol-1ChemAxon
Polarizability27.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5689
Blood Brain Barrier+0.8613
Caco-2 permeable-0.5325
P-glycoprotein substrateNon-substrate0.8112
P-glycoprotein inhibitor INon-inhibitor0.5249
P-glycoprotein inhibitor IINon-inhibitor0.8758
Renal organic cation transporterNon-inhibitor0.8859
CYP450 2C9 substrateNon-substrate0.7456
CYP450 2D6 substrateNon-substrate0.7797
CYP450 3A4 substrateSubstrate0.5371
CYP450 1A2 substrateNon-inhibitor0.6645
CYP450 2C9 inhibitorNon-inhibitor0.772
CYP450 2D6 inhibitorNon-inhibitor0.9258
CYP450 2C19 inhibitorNon-inhibitor0.7858
CYP450 3A4 inhibitorNon-inhibitor0.6684
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5738
Ames testAMES toxic0.926
CarcinogenicityCarcinogens 0.5555
BiodegradationNot ready biodegradable0.9659
Rat acute toxicity3.1728 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5798
hERG inhibition (predictor II)Non-inhibitor0.7721
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-0009000000-d5f9f89f73732a9439d2
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-0009000000-7961acf93ea4ca39ae8e
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-1908000000-b360365d152403c9df04
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-1900000000-55ea0d8e2b91ac0f9310
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-1900000000-11552e3273cc2d043659

Taxonomy

Description
This compound belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Aryl phosphodiesters
Alternative Parents
Nitrobenzenes / Phenoxy compounds / Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aryl phosphodiester / Nitrobenzene / Phenoxy compound / Nitroaromatic compound / Monocyclic benzene moiety / Benzenoid / C-nitro compound / Organic nitro compound / Organic oxoazanium / Organic 1,3-dipolar compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aryl phosphate (CHEBI:3122)

Targets

Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P20581
Uniprot Name
Uncharacterized protein PA1000
Molecular Weight
34305.9 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:21 / Updated on October 02, 2017 05:54