ChemFOnt: Showing chemical card for [(1r)-1-Aminoethyl]phosphonic acid (CFc000226666)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:06 UTC

Chemfont ID

CFc000226666

Molecule Identification

Common Name

[(1r)-1-Aminoethyl]phosphonic acid

Definition

1-Aminoethylphosphonic acid, also known as alanine phosphonate, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review a small amount of articles have been published on 1-Aminoethylphosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminoethylphosphonate	Generator
1-(Aminoethyl)phosphonic acid	MeSH
1-(Aminoethyl)phosphonic acid, (+-)-isomer	MeSH
1-(Aminoethyl)phosphonic acid, (R)-isomer	MeSH
1-(Aminoethyl)phosphonic acid, (S)-isomer	MeSH
Alanine phosphonate	MeSH
[(1R)-1-Aminoethyl]phosphonate	Generator

Chemical Formula

C₂H₈NO₃P

Average Molecular Weight

125.064

Monoisotopic Molecular Weight

125.02418012

IUPAC Name

(1-aminoethyl)phosphonic acid

Traditional Name

1-aminoethylphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(N)P(O)(O)=O

InChI Identifier

InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)

InChI Key

UIQSKEDQPSEGAU-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
Organophosphorus compound
Organonitrogen compound
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	41 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.7	ChemAxon
logS	-0.48	ALOGPS
pKa (Strongest Acidic)	-0.24	ChemAxon
pKa (Strongest Basic)	10.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.24 m³·mol⁻¹	ChemAxon
Polarizability	10.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247130

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

88188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97709

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(1r)-1-Aminoethyl]phosphonic acid (CFc000226666)

MOL for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

3D MOL for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

3D SDF for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

3D-SDF for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

PDB for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

3D PDB for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

SMILES for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

INCHI for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

Structure for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)

3D Structure for CFc000226666 ([(1r)-1-Aminoethyl]phosphonic acid)