ContaminantDB: Ciliatine

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:38:50 UTC

Update Date

2016-11-09 01:22:15 UTC

Accession Number

CHEM040452

Identification

Common Name

Ciliatine

Class

Small Molecule

Description

A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Aminoethane)phosphonic acid	ChEBI
(2-Aminoethyl)phosphonate	ChEBI
2-Aminoethylphosphonate	ChEBI
Aminoethylphosphonic acid	ChEBI
beta-Aminoethylphosphonic acid	ChEBI
Phosphonoethylamine	ChEBI
(2-Aminoethane)phosphonate	Generator
(2-Aminoethyl)phosphonic acid	Generator
2-Aminoethylphosphonic acid	Generator
Aminoethylphosphonate	Generator
b-Aminoethylphosphonate	Generator
b-Aminoethylphosphonic acid	Generator
beta-Aminoethylphosphonate	Generator
Β-aminoethylphosphonate	Generator
Β-aminoethylphosphonic acid	Generator
2 Aminoethylphosphonic acid	MeSH, HMDB
Acid, 2-aminoethylphosphonic	MeSH, HMDB
Acid, aminoethylphosphonic	MeSH, HMDB
Ciliatine	ChEBI

Chemical Formula

C₂H₈NO₃P

Average Molecular Mass

125.064 g/mol

Monoisotopic Mass

125.024 g/mol

CAS Registry Number

2041-14-7

IUPAC Name

(2-aminoethyl)phosphonic acid

Traditional Name

ciliatine

SMILES

NCCP(O)(O)=O

InChI Identifier

InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

InChI Key

QQVDJLLNRSOCEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic phosphonic acids

Alternative Parents

Substituents

Organophosphonic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organophosphorus compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphonic acids (CHEBI:15573 )
primary amino compound (CHEBI:15573 )

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	35.3 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.2	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	10.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.25 m³·mol⁻¹	ChemAxon
Polarizability	10.24 Å³	ChemAxon
Number of Rings	0	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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-006t-1924000000-019eec9c61c5bc5c61b9	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00dj-0922000000-cce918d3513acc54cfd9	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0925000000-33d0962b998ca015cc0f	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9713000000-3e5f50b6ad9d0fc672b0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0072-1923000000-67c4f0ed62b8761bc867	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-006t-1924000000-019eec9c61c5bc5c61b9	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00dj-0922000000-cce918d3513acc54cfd9	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0925000000-33d0962b998ca015cc0f	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9713000000-3e5f50b6ad9d0fc672b0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0072-1923000000-67c4f0ed62b8761bc867	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-621d24f7e705ad326a31	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0900000000-418cac1976f90b459fa3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00b9-9700000000-2b4b634c649db8149168	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-9b1acfd3ef6529663c21	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-3aeb1ed81c1ead34c5c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-491faad42a589708f2d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00fr-6900000000-8b83cfaae8c27c409d02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00fr-5900000000-71241086c94c831eda97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0900000000-7ed849ba1ca308855560	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-2900000000-2358a14673517ff9fa21	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0532-9200000000-f968f3259dabab10712e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0032-9000000000-153acff46a55aa042cec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01qa-9000000000-8bb308bfbd03622244dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004i-0900000000-dea2b4c4beef393023b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0900000000-cce9462095702cb8261f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-94ecbb60c4901f7bfa94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-f02f836b39df9e7b553e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-003r-9100000000-8a163c5474827425d2cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-9000000000-291404547a199e4d683b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00fr-5900000000-1d0119c8e65eab87c6d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-1900000000-a762b2d646ad34fa7ff3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7i-7900000000-74a390b542f970a987e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05r3-9300000000-6e6091891ba2bb750a87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-02ba7fc73fd99269286c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0729-9700000000-507a55447958c097ca03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4462b12a8d5f305bbbe0	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum