ContaminantDB: 9-Phosphabicyclo[4.2.1]nonane, 9-eicosyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:16:36 UTC

Update Date

2016-11-09 01:14:08 UTC

Accession Number

CHEM010102

Identification

Common Name

9-Phosphabicyclo[4.2.1]nonane, 9-eicosyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₅₅P

Average Molecular Mass

422.722 g/mol

Monoisotopic Mass

422.404 g/mol

CAS Registry Number

13886-99-2

IUPAC Name

9-icosyl-9-phosphabicyclo[4.2.1]nonane

Traditional Name

9-icosyl-9-phosphabicyclo[4.2.1]nonane

SMILES

CCCCCCCCCCCCCCCCCCCCP1C2CCC1CCCC2

InChI Identifier

InChI=1S/C28H55P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-29-27-22-19-20-23-28(29)25-24-27/h27-28H,2-26H2,1H3

InChI Key

UNOOEFGBOLKBFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phospholanes. Phospholanes are compounds containing a phospholane ring, which is a five-member saturated aliphatic heterocycle with one phosphorus atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Metalloheterocyclic compounds

Sub Class

Phospholanes

Direct Parent

Phospholanes

Alternative Parents

Substituents

Phospholane
Phosphine
Phosphacycle
Organopnictogen compound
Hydrocarbon derivative
Organophosphorus compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.1e-06 g/L	ALOGPS
logP	10.91	ALOGPS
logP	9.66	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	138.02 m³·mol⁻¹	ChemAxon
Polarizability	58.15 Å³	ChemAxon
Number of Rings	2	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	splash10-00e9-3162900000-370dc4e5ea0c7c49d651	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-2933200000-fb5491778c8e0abb0bee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f8c-7389000000-0ca25d0c4293f8af9a37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-a9d5dab164532de56a87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0220900000-8a36dfd75feb3b825fe2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7691000000-a0615303f422e5c00ed2	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

117170

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

9-Phosphabicyclo[4.2.1]nonane, 9-eicosyl- (CHEM010102)

Structure for CHEM010102: 9-Phosphabicyclo[4.2.1]nonane, 9-eicosyl-