ContaminantDB: 2-({bis[(heptadecafluorooctyl)oxy]phosphoryl}amino)ethan-1-ol

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:47:56 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044144

Identification

Common Name

2-({bis[(heptadecafluorooctyl)oxy]phosphoryl}amino)ethan-1-ol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₆F₃₄NO₄P

Average Molecular Mass

977.168 g/mol

Monoisotopic Mass

976.949 g/mol

CAS Registry Number

74499-44-8

IUPAC Name

2-({bis[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)oxy]phosphoryl}amino)ethan-1-ol

Traditional Name

2-({bis[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)oxy]phosphoryl}amino)ethanol

SMILES

OCCNP(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C18H6F34NO4P/c19-3(20,7(27,28)11(35,36)15(43,44)45)5(23,24)9(31,32)13(39,40)17(49,50)56-58(55,53-1-2-54)57-18(51,52)14(41,42)10(33,34)6(25,26)4(21,22)8(29,30)12(37,38)16(46,47)48/h54H,1-2H2,(H,53,55)

InChI Key

YJKRMSUXBRRLCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphoric diester monoamides. These are organophosphorus compounds containing a monoamide derivative of a phosphoric acid diester functional group. They have the general structure R1OP(=O)(OR2)N(R3)R4, where R1-R2 = organyl group and R3-R4 = H or organyl.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phosphoric diester monoamides

Alternative Parents

Substituents

Phosphoric diester monoamide
Organic phosphoric acid amide
Alkanolamine
Alcohol
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.0068 g/L	ALOGPS
logP	5.8	ALOGPS
logP	9.77	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-40	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.79 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	104.39 m³·mol⁻¹	ChemAxon
Polarizability	45.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-0510441009-f778f17c34cab587479e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-9000610008-c13e28c50613e96dbd8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0931000000-76a2945a7f4524fd453d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0790000002-58e06382f3a10a55992e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3000010009-1347b2c2d5af8d429576	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-2116900000-e5014474bcc3530ffb8f	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

Not Available

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

2-({bis[(heptadecafluorooctyl)oxy]phosphoryl}amino)ethan-1-ol (CHEM044144)

Structure for CHEM044144: 2-({bis[(heptadecafluorooctyl)oxy]phosphoryl}amino)ethan-1-ol