ContaminantDB: Phosphorus(1+), [3-(hydroxy-?O)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:21:54 UTC

Update Date

2016-11-09 01:14:11 UTC

Accession Number

CHEM010400

Identification

Common Name

Phosphorus(1+), [3-(hydroxy-?O)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₇F₆N₇OP₂

Average Molecular Mass

521.389 g/mol

Monoisotopic Mass

521.166 g/mol

CAS Registry Number

156311-83-0

IUPAC Name

hexafluoro-λ⁵-phosphanuide; tris(pyrrolidin-1-yl)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium

Traditional Name

tris(pyrrolidin-1-yl)({[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium hexafluorophosphate

SMILES

F[P-](F)(F)(F)(F)F.C1CCN(C1)[P+](ON1N=NC2=C1N=CC=C2)(N1CCCC1)N1CCCC1

InChI Identifier

InChI=1S/C17H27N7OP.F6P/c1-2-11-21(10-1)26(22-12-3-4-13-22,23-14-5-6-15-23)25-24-17-16(19-20-24)8-7-9-18-17;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1

InChI Key

CBZAHNDHLWAZQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triazolopyridines. Triazolopyridines are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyridines

Sub Class

Not Available

Direct Parent

Triazolopyridines

Alternative Parents

Substituents

Triazolopyridine
Pyridine
Heteroaromatic compound
1,2,3-triazole
Pyrrolidine
Azole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0014 g/L	ALOGPS
logP	3.71	ALOGPS
logP	-0.24	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.54 m³·mol⁻¹	ChemAxon
Polarizability	38.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

11038641

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

Phosphorus(1+), [3-(hydroxy-?O)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1) (CHEM010400)

Structure for CHEM010400: Phosphorus(1+), [3-(hydroxy-?O)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1)