| Package ID: 1962 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:28 |
| Modified at | 2016-09-03 23:08:28 |
Abstract | |
| The topology was generated using MOL2FF. | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | MXE.itp | 7eec3880dcec24b4030bfb97171282aa5ee17cb1 |
| Structure | MXE.pdb | 2dcbbaf2473773bca332629118c40a7a4f1b2f62 |
Compound details |
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| Ligand code | MXE |
| Molecule identifier | 315156571B8A389B |
| Displayed name | 2-Methoxyethanol |
| Canonical IUPAC name | 2-methoxyethanol |
| Formula | C3H8O2 |
| Molecular weight | 76.10 |
| Charge | 0 |
| Number of atoms | 13 |
| SMILES | C(O)COC |
| PubChem CID | 8019 |
| CAS RN | 109-86-4 |
| Other names | 2-Methoxyethanol • 109-86-4 • 102868-77-9 • 104841-59-0 • 12623-96-0 • 126966-17-4 • 134919-42-9 • 138753-86-3 • 142172-77-8 • 146162-92-7 • 154701-70-9 • 154885-26-4 • 158360-78-2 • 162582-19-6 • 163294-10-8 • 163733-28-6 • 165338-17-0 • 166441-82-3 • 178613-33-7 • 185250-24-2 • 187523-66-6 • 189209-93-6 • 193008-24-1 • 195970-98-0 • 207799-14-2 • 212969-32-9 • 216693-45-7 • 41396-14-9 • 54386-07-1 • 57244-93-6 • 64543-87-9 • 69592-91-2 • 72664-19-8 • 77102-87-5 • 86002-19-9 • 9004-74-4 • 91826-72-1 • 95507-78-1 • 95507-80-5 • 270482_ALDRICH • 1-Hydroxy-2-methoxyethane • 2-Methoxy-1-ethanol • 2-Methoxy-aethanol • 2-Metossietanolo • Aethylenglykol-monomethylaether • 360503_SIAL • Ethanol, 2-methoxy- • Ether monomethylique de lprimeethylene-glycol • Ethylene glycol methyl ether • Ethylene glycol monomethyl ether • Glycol monomethyl ether • Glycolmethyl ether • MECS • Methoxyethanol • Methoxyhydroxyethane • Methyl cellosolve • Methyl glycol • Methyl oxitol • Methylglykol • Metil cellosolve • Metoksyetylowy alkohol • Monomethyl ether of ethylene glycol • Monomethyl glycol • NSC1258 • Poly-Solv EM • WLN: Q2O1 • MXE • NCI60_000597 • Ethylene glycol monomethyl ether (EGMEE) • Carbowax sentry methoxypolyethylene glycol (TN) • D05554 • Polyethylene glycol monomethyl ester • Polyethylene glycol monomethyl ester (NF) • 185469_SIAL • .beta.-Methoxyethanol • Dowanol EM • 2-METHOXY-ETHANOL (GLYCOLMONOETHYLETHER) • InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H • Carbowax Sentry Methoxypolyethylene Glycol • Ethylene oxide adduct of diethylene glycol monomethyl ether • Methoxy PEG-100 • Methoxy PEG-16 • Methoxy PEG-40 • Methoxy polyethylene glycol • Methoxy polyethylene glycol 350 • Methoxy polyethylene glycol 550 • Methoxy polyethylene glycol 750 • PEG-6 Methyl ether • Poly(oxy-1,2-ethanediyl), alpha-methyl-omega-hydroxy • Poly(oxy-1,2-ethanediyl), alpha-methyl-omega-hydroxy- • Polyethylene glycol (100) monomethyl ether • Polyethylene glycol (16) monomethyl ether • Polyethylene glycol 2000 monomethyl ether • Polyethylene glycol 300 methyl ether • Polyethylene glycol 500 monomethyl ether • Polyethylene glycol methyl ether • 2-hydroxyethyl methyl ether • Polyethylene glycol, monomethyl ether • Polyoxyethylene (10) monomethyl ether • Polyoxyethylene (100) monomethyl ether • Polyoxyethylene (16) monomethyl ether • Polyoxyethylene (40) monomethyl ether • EGME • monomethoxypolyethylene glycol • EINECS 203-713-7 • EPA Pesticide Chemical Code 042202 • 284467_ALDRICH • 2-Methoxy-aethanol [German] • 2-Methoxyethyl alcohol • 2-Metossietanolo [Italian] • 3-Oxa-1-butanol • 4-01-00-02375 (Beilstein Handbook Reference) • AI3-18363 • Aethylenglykol-monomethylaether [German] • Amsco-Solv EE • BRN 1731074 • CCRIS 5826 • Caswell No. 551 • Dowanol 7 • CHEBI:46790 • HOCH2CH2OCH3 • beta-methoxyethanol • Ether monomethylique de lprimeethylene-glycol [French] • Ethylene glycol monomethyl ether [UN1188] [Flammable liquid] • Ethyleneglycol monomethyl ether • Glycol ether EM • HSDB 97 • Jeffersol EM • Methylcelosolv [Czech] • Methylglykol [German] • Metil cellosolve [Italian] • Metoksyetylowy alkohol [Polish] • Monoethylene glycol methyl ether • Monomethyl ethylene glycol ether • NSC 1258 • Prist • UN1188 • 33457_RIEDEL • Polyoxyethylene (6) methyl ether • NCGC00163767-01 • 64719_FLUKA • NCGC00163767-02 • 88907_FLUKA • ZINC01591817 |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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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