Package name: 2-Hydroxyethyl nitrate

Package ID: 328
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:43
Modified at 2016-09-03 23:04:43


The topology was generated using MOL2FF, with user-defined charges of 0.850 and -0.385 for nitrogen and oxygen atoms of the nitrate group, respectively.

Chemical structure

General view

Detailed view


Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:04:44 | Modified at 2016-09-03 23:04:44 | [download zip]
Type Description Hash (SHA1)
Topology 064_ethylene_glycol_mononitrate_6.itp 0289173363caf53e8aa05d30454e267f011394db
Structure 064_ethylene_glycol_mononitrate_6.pdb f76cfb3d030464a494cd71d21803b135dad876c9

Compound details

Ligand code UNL
Molecule identifier 666CCB19237CB95F
Displayed name 2-Hydroxyethyl nitrate
Canonical IUPAC name 2-hydroxyethyl nitrate
Formula C2H5NO4
Molecular weight 107.07
Charge 0
Number of atoms 12
PubChem CID 85254
CAS RN 16051-48-2
Other names 2-Hydroxyethyl nitrate • nitric acid 2-hydroxyethyl ester • 16051-48-2 • Ethylene glycol, mononitrate • 1,2-Ethanediol, mononitrate • EINECS 240-196-7 • Ethyleneglycol mononitrate


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (