ChemFOnt: Showing chemical card for 2-(phosphonooxy)propanoic acid (CFc000136651)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:20 UTC

Chemfont ID

CFc000136651

Molecule Identification

Common Name

2-(phosphonooxy)propanoic acid

Definition

phospholactic acid, also known as 2-phospho-DL-lactate, 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. The phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid. phospholactic acid is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Phospho-DL-lactic acid	ChEBI
2-Phospho-DL-lactate	Generator
Phospholactate	Generator
(1-13C)-2--Phospholactate	MeSH
2-Phospholactic acid, (+-)-isomer	MeSH
2-Phospholactic acid, (R)-isomer	MeSH
2-Phospholactic acid, (S)-isomer	MeSH
2-Phospholactate	MeSH
2-Phospholactic acid	MeSH
Phospholactic acid	ChEBI
2-Phosphonooxy-propionic acid	ChEMBL
2-Phosphonooxy-propionate	Generator

Chemical Formula

C₃H₇O₆P

Average Molecular Weight

170.057

Monoisotopic Molecular Weight

169.998024943

IUPAC Name

2-(phosphonooxy)propanoic acid

Traditional Name

phospholactic acid

CAS Registry Number

Not Available

SMILES

CC(OP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)

InChI Key

CSZRNWHGZPKNKY-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:340863 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	21 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-0.6	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	1.13	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	29.71 m³·mol⁻¹	ChemAxon
Polarizability	12.49 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

HMDB0156243

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

446060

PDB ID

Not Available

ChEBI ID

340863

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(phosphonooxy)propanoic acid (CFc000136651)

MOL for CFc000136651 (2-(phosphonooxy)propanoic acid)

3D MOL for CFc000136651 (2-(phosphonooxy)propanoic acid)

3D SDF for CFc000136651 (2-(phosphonooxy)propanoic acid)

3D-SDF for CFc000136651 (2-(phosphonooxy)propanoic acid)

PDB for CFc000136651 (2-(phosphonooxy)propanoic acid)

3D PDB for CFc000136651 (2-(phosphonooxy)propanoic acid)

SMILES for CFc000136651 (2-(phosphonooxy)propanoic acid)

INCHI for CFc000136651 (2-(phosphonooxy)propanoic acid)

Structure for CFc000136651 (2-(phosphonooxy)propanoic acid)

3D Structure for CFc000136651 (2-(phosphonooxy)propanoic acid)