ChemFOnt: Showing chemical card for 2-Phosphonatoglycolate (CFc000040603)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:11 UTC

Chemfont ID

CFc000040603

Molecule Identification

Common Name

2-Phosphonatoglycolate

Definition

This compound belongs to the family of Organophosphate Esters. These are organic compounds containing phosphoric acid ester functional group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Phosphoglycolate	ChEBI
2-Phosphoglycolic acid	Generator
Phosphoglycolate	Generator
2-Phosphoglicolate	MeSH
Glycolate-2-p	MeSH
(Phosphonooxy)-acetate	HMDB
(Phosphonooxy)-acetic acid	HMDB
(Phosphonooxy)acetate	HMDB
(Phosphonooxy)acetic acid	HMDB
2-Phosphonatoglycolate	HMDB
Glycolic acid di-H phosphate	HMDB
Glycolic acid dihydrogen phosphate	HMDB
Glycolic acid phosphate	HMDB
Glycophosphorate	HMDB
Glycophosphoric acid	HMDB

Chemical Formula

C₂H₅O₆P

Average Molecular Weight

156.0313

Monoisotopic Molecular Weight

155.982374404

IUPAC Name

2-(phosphonooxy)acetic acid

Traditional Name

phosphoglycolate

CAS Registry Number

13147-57-4

SMILES

OC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

InChI Key

ASCFNMCAHFUBCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxyalkyl phosphate (CHEBI:17150 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060148)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.4 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.2	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	1.14	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.22 m³·mol⁻¹	ChemAxon
Polarizability	10.67 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