ContaminantDB: sn-Glycerol 3-phosphate bis(cyclohexylammonium)

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:50:13 UTC

Update Date

2026-04-05 14:29:54 UTC

Accession Number

CHEM019117

Identification

Common Name

sn-Glycerol 3-phosphate bis(cyclohexylammonium)

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R)-2,3-Dihydroxypropoxy]phosphonate; bis(cyclohexanamine)	Generator

Chemical Formula

C₁₅H₃₅N₂O₆P

Average Molecular Mass

370.427 g/mol

Monoisotopic Mass

370.223 g/mol

CAS Registry Number

29849-82-9

IUPAC Name

Not Available

Traditional Name

3-phosphoglycerol; bis(cyclohexylamine)

SMILES

NC1CCCCC1.NC1CCCCC1.[H][C@@](O)(CO)COP(O)(O)=O

InChI Identifier

InChI=1S/2C6H13N.C3H9O6P/c2*7-6-4-2-1-3-5-6;4-1-3(5)2-9-10(6,7)8/h2*6H,1-5,7H2;3-5H,1-2H2,(H2,6,7,8)/t;;3-/m..1/s1

InChI Key

FWIDSLORBURWJY-CFMHHUGTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

Glycerophosphates

Alternative Parents

Substituents

Sn-glycerol-3-phosphate
Cyclohexylamine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
1,2-diol
Secondary alcohol
Primary amine
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Not Available

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	30.6 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.39 m³·mol⁻¹	ChemAxon
Polarizability	13.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-00di-0009000000-61e427a9a5cb9fa3ada2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-61e427a9a5cb9fa3ada2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0009000000-61e427a9a5cb9fa3ada2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-82baf496fcd4d15c20a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-82baf496fcd4d15c20a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009000000-82baf496fcd4d15c20a5	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

16219444

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

sn-Glycerol 3-phosphate bis(cyclohexylammonium) (CHEM019117)

Structure for CHEM019117: sn-Glycerol 3-phosphate bis(cyclohexylammonium)