HEPES

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
HEPES
DrugBank Accession Number
DB16872
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 238.3
Monoisotopic: 238.098728242
Chemical Formula
C8H18N2O4S
Synonyms
  • 4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid
  • 4-(2-Hydroxyethyl)-1-piperazineethane sulphonic acid
External IDs
  • NSC-166663

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
RWW266YE9I
CAS number
7365-45-9
InChI Key
JKMHFZQWWAIEOD-UHFFFAOYSA-N
InChI
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)
IUPAC Name
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid
SMILES
OCCN1CCN(CCS(O)(=O)=O)CC1

References

General References
Not Available
Human Metabolome Database
HMDB0062295
ChemSpider
22278
RxNav
1312611
ChEBI
46755
ChEMBL
CHEMBL1232545
ZINC
ZINC000019203136
PDBe Ligand
EPE
Wikipedia
HEPES
PDB Entries
16pk / 1ajk / 1asu / 1asw / 1bht / 1bot / 1bvq / 1bzs / 1cxq / 1czb
show 1385 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility52.5 mg/mLALOGPS
logP-2ALOGPS
logP-3.1Chemaxon
logS-0.66ALOGPS
pKa (Strongest Acidic)-1.3Chemaxon
pKa (Strongest Basic)7.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81.08 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity57.02 m3·mol-1Chemaxon
Polarizability24.52 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ae3ea0d226681e1d2421
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-dd139a18bf0bbb04678d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0490000000-b5406bf4eebd09f88eb7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2590000000-124efcb346c09809a986
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9500000000-2c516dec4abbc65d6c73
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9110000000-af6ad5f26a2caf254ee9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.6651913
predicted
DarkChem Lite v0.1.0
[M-H]-144.69781
predicted
DeepCCS 1.0 (2019)
[M+H]+160.1792913
predicted
DarkChem Lite v0.1.0
[M+H]+147.59676
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.8879913
predicted
DarkChem Lite v0.1.0
[M+Na]+156.65874
predicted
DeepCCS 1.0 (2019)

Drug created at July 27, 2022 14:43 / Updated at December 01, 2022 11:31