ContaminantDB: BL 2142

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:44:33 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011772

Identification

Common Name

BL 2142

Class

Small Molecule

Description

Sugarcane ripener

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bualta	HMDB
Polixetonium chloride, inn, usan	HMDB
Poly[oxyethylene(dimethyliminio)ethylene(dimethyliminio)ethylene dichloride], 8ci	HMDB

Chemical Formula

C₁₀H₂₈Cl₂N₂OP₂

Average Molecular Mass

325.196 g/mol

Monoisotopic Mass

324.105 g/mol

CAS Registry Number

31512-74-0

IUPAC Name

2-({2-[dimethyl(2-phosphanylethyl)azaniumyl]ethyl}dimethylazaniumyl)ethyl phosphinite dichloride

Traditional Name

2-({2-[dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite dichloride

SMILES

[Cl-].[Cl-].C[N+](C)(CCP)CC[N+](C)(C)CCOP

InChI Identifier

InChI=1S/C10H28N2OP2.2ClH/c1-11(2,7-9-13-15)5-6-12(3,4)8-10-14;;/h5-10,14-15H2,1-4H3;2*1H/q+2;;/p-2

InChI Key

MYYHRFFZGSQEIT-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organophosphorus compound
Organooxygen compound
Amine
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	0.055 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-9.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	28.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-4900000000-45c68ed4d0d1c56d9153	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0189000000-ad5b685a29813c15ba08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1970000000-4758e1b40a78b356087f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bti-7900000000-206791b49a491e813f6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0189000000-3621093b81e1d61e5d7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h93-1692000000-2c03c21bf1b933a31a04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01qd-5980000000-420664a273c8aa3058cc	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

HMDB0040985

FooDB ID

FDB020844

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

91973859

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

BL 2142 (CHEM011772)

Structure for CHEM011772: BL 2142