ChemFOnt: Showing chemical card for 15(R)-hydroperoxy-EPE (CFc000042707)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:21 UTC

Chemfont ID

CFc000042707

Molecule Identification

Common Name

15(R)-hydroperoxy-EPE

Definition

15(R)-hydroperoxy-EPE, also known as 4-(2-HYDROXYETHYL)-1-piperazine ethanesulfonate or Hepes, is classified as a member of the N-alkylpiperazines. N-alkylpiperazines are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. 15(R)-hydroperoxy-EPE is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-HYDROXYETHYL)-1-piperazine ethanesulfonIC ACID	ChEBI
4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid	ChEBI
Hepes	ChEBI
4-(2-HYDROXYETHYL)-1-piperazine ethanesulfonate	Generator
4-(2-HYDROXYETHYL)-1-piperazine ethanesulphonate	Generator
4-(2-HYDROXYETHYL)-1-piperazine ethanesulphonic acid	Generator
4-(2-Hydroxyethyl)-1-piperazineethane sulfonate	Generator
4-(2-Hydroxyethyl)-1-piperazineethane sulphonate	Generator
4-(2-Hydroxyethyl)-1-piperazineethane sulphonic acid	Generator
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulfonate	HMDB
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulphonate	HMDB
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulphonic acid	HMDB

Chemical Formula

C₈H₁₈N₂O₄S

Average Molecular Weight

238.305

Monoisotopic Molecular Weight

238.098727764

IUPAC Name

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid

Traditional Name

hepes

CAS Registry Number

7365-45-9

SMILES

OCCN1CCN(CCS(O)(=O)=O)CC1

InChI Identifier

InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

InChI Key

JKMHFZQWWAIEOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-alkylpiperazines

Alternative Parents

Substituents

N-alkylpiperazine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Organic zwitterion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:42334 )
HEPES (CHEBI:42334 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062295)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	52.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.02 m³·mol⁻¹	ChemAxon
Polarizability	24.14 Å³	ChemAxon
Number of Rings	1	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

HMDB0062295

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

23830

PDB ID

Not Available

ChEBI ID

42334

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 15(R)-hydroperoxy-EPE (CFc000042707)

MOL for CFc000042707 (15(R)-hydroperoxy-EPE)

3D MOL for CFc000042707 (15(R)-hydroperoxy-EPE)

3D SDF for CFc000042707 (15(R)-hydroperoxy-EPE)

3D-SDF for CFc000042707 (15(R)-hydroperoxy-EPE)

PDB for CFc000042707 (15(R)-hydroperoxy-EPE)

3D PDB for CFc000042707 (15(R)-hydroperoxy-EPE)

SMILES for CFc000042707 (15(R)-hydroperoxy-EPE)

INCHI for CFc000042707 (15(R)-hydroperoxy-EPE)

Structure for CFc000042707 (15(R)-hydroperoxy-EPE)

3D Structure for CFc000042707 (15(R)-hydroperoxy-EPE)