ContaminantDB: O,O,O-tris(4-nitrophenyl) thiophosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:24:54 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045542

Identification

Common Name

O,O,O-tris(4-nitrophenyl) thiophosphate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O,O-Tris(4-nitrophenyl) phosphorothioic acid	Generator
O,O,O-Tris(4-nitrophenyl) thiophosphoric acid	Generator

Chemical Formula

C₁₈H₁₂N₃O₉PS

Average Molecular Mass

477.340 g/mol

Monoisotopic Mass

477.003 g/mol

CAS Registry Number

64131-85-7

IUPAC Name

O,O,O-tris(4-nitrophenyl) phosphorothioate

Traditional Name

O,O,O-tris(4-nitrophenyl) phosphorothioate

SMILES

O=N(=O)C1=CC=C(OP(=S)(OC2=CC=C(C=C2)N(=O)=O)OC2=CC=C(C=C2)N(=O)=O)C=C1

InChI Identifier

InChI=1S/C18H12N3O9PS/c22-19(23)13-1-7-16(8-2-13)28-31(32,29-17-9-3-14(4-10-17)20(24)25)30-18-11-5-15(6-12-18)21(26)27/h1-12H

InChI Key

DMRUHNJUTAJPSU-UHFFFAOYSA-N

Chemical Taxonomy

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

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00058 g/L	ALOGPS
logP	5.47	ALOGPS
logP	5.8	ChemAxon
logS	-5.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	165.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.4 m³·mol⁻¹	ChemAxon
Polarizability	41.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-69433e2b8cc713dc4a3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000900000-69433e2b8cc713dc4a3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000900000-69433e2b8cc713dc4a3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-97bd812ebdb917d8d0d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-97bd812ebdb917d8d0d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-97bd812ebdb917d8d0d9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

101389

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

O,O,O-tris(4-nitrophenyl) thiophosphate (CHEM045542)

Structure for CHEM045542: O,O,O-tris(4-nitrophenyl) thiophosphate