Package name: 2-[2-(2-Methoxyethoxy)ethoxy]ethanol

Package ID: 2499
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:45
Modified at 2016-09-03 23:09:45

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 23:09:45 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TOE.itp b279b3f8c54f315367be5c8a5ed538bcfbb3cb5c
Structure TOE.pdb 0a998c4279f72949393bb9846ecdd0940a75951b

Compound details
Ligand code TOE
Molecule identifier 9C9B28AAA057614B
Displayed name 2-[2-(2-Methoxyethoxy)ethoxy]ethanol
Canonical IUPAC name 2-[2-(2-methoxyethoxy)ethoxy]ethanol
Formula C7H16O4
Molecular weight 164.20
Charge 0
Number of atoms 27
SMILES C(O)COCCOCCOC
PubChem CID 8178
CAS RN 112-35-6
Other names 2-[2-(2-Methoxyethoxy)ethoxy]ethanol • 112-35-6 • Ethanol, 2-[2-(2-methoxyethoxy)ethoxy]- • NSC97395 • WLN: Q2O2O2O1 • 317292_ALDRICH • Methyltriglycol • 15P • 2-(2-(2-Methoxyethoxy)ethoxy)ethanol • 3,6,9-Trioxa-1-decanol • 4-01-00-02401 (Beilstein Handbook Reference) • BRN 1700198 • NCGC00164137-01 • EINECS 203-962-1 • Ethanol, 2-(2-(2-methoxyethoxy)ethoxy)- • HSDB 1001 • Methoxy triglycol • Methoxytriethylene glycol • Methoxytriglycol • Dowanol TMAT • Methyltrioxitol • NSC 97395 • Poly-Solv TM • TRIETHYLENE GLYCOL MONOMETHYL ETHER • Triethylene glycolmonomethyl ether • Triglycol monomethyl ether • Methyl triethylene glycol

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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