Package name: 3,6-Dichloro-2-hydroxybenzoic acid

Package ID: 1598
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:37
Modified at 2016-09-03 23:07:37

Abstract

The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view

References

No citations associated with these parameters.

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

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:37 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology HXX-neutral.itp c721ff1d6769a485537e9528cd80c87a12648007
Structure HXX-neutral.pdb 946e282b979ddd30d682ab4950ead92f599a3321

Compound details

Ligand code HXX
Molecule identifier 35808F31DAD407A3
Displayed name 3,6-Dichloro-2-hydroxybenzoic acid
Canonical IUPAC name 3,6-bis(chloranyl)-2-oxidanyl-benzoic acid
Formula C7H4Cl2O3
Molecular weight 207.01
Charge 0
Number of atoms 16
SMILES OC(=O)C1=C(O)C(=CC=C1Cl)Cl
PubChem CID 18844
CAS RN
Other names 3,6-Dichloro-2-hydroxybenzoic acid • 3,6-dichloro-2-hydroxy-benzoic acid • 2-Oxy-3,6-dichlorobenzoic acid • 3,6-DICHLOROSALICYLIC ACID • 3-10-00-00174 (Beilstein Handbook Reference) • BRN 2938787 • Benzoic acid, 3,6-dichloro-2-hydroxy- • EINECS 222-275-8 • Salicylic acid, 3,6-dichloro- • SBB016562 • 2-Hydroxy-3,6-dichlorobenzoic acid

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)