Package name: Ethane-1,2-diol

Package ID: 1309
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:58
Modified at 2016-09-03 23:06:58

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 23:06:58 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology EDO.itp 283f518c76f7727fa445c6229df286879d04aa7c
Structure EDO.pdb 00e65411dbaa46e1112f4b7278703a5a3f319bfd

Compound details
Ligand code EDO
Molecule identifier 90134D559C369744
Displayed name Ethane-1,2-diol
Canonical IUPAC name ethane-1,2-diol
Formula C2H6O2
Molecular weight 62.07
Charge 0
Number of atoms 10
SMILES OCCO
PubChem CID 174
CAS RN 107-21-1
Other names Ethane-1,2-diol • Ethylene glycol • 37221-95-7 • 71767-64-1 • 107-21-1 • 37225-26-6 • 2219-51-4 • 25322-68-3 • P7777_SIGMA • WLN: Q2Q • P7306_SIGMA • 202371_ALDRICH • P3015_SIAL • P1458_SIAL • PEG solution • D03370 • Lutrol E • Lutrol E (TN) • Polyethylene glycol (NF) • AIDS017549 • 81209_FLUKA • 81227_FLUKA • 293237_ALDRICH • 92897_FLUKA • 81294_FLUKA • 202401_ALDRICH • 202436_ALDRICH • Macrogol 1500 (TN) • 03770_FLUKA • P2139_SIAL • 1,2-Dihydroxyethane • 146AR • AI3-03050 • Aethylenglykol [German] • CCRIS 3744 • Caswell No. 441 • Dowtherm SR 1 • EINECS 203-473-3 • EPA Pesticide Chemical Code 042203 • Ethylene alcohol • Ethylene dihydrate • Fridex • Glycol, polyethylene • Glycol, ethylene- • PEG 3600 • Lutrol-9 • Macrogol 400 BPC • NCI-C00920 • NSC 93876 • Norkool • ST5214442 • Tescol • Ucar 17 • Union Carbide XL 54 Type I De-icing Fluid • Zerex • Polyethylene glycol solution • Lutrol 9 • P0694_SIAL • 81240_FLUKA • D06418 • Macrogol (JP15) • Solbanon • Carbowax 300 • DuPont Zonyl FSO Fluorinated Surfactants • Carbowax 400 • c0542 • 02393_FLUKA • Poly(ethylene glycol) • Polyethylene glycol/Polyethylene oxide standard ReadyCal set Mp 500-2prime740prime000 • 202398_ALDRICH • 84184_FLUKA • D06419 • Macrogol 400 • Macrogol 400 (JP15) • Macrogol 400 (TN) • NCIOpen2_002019 • D06420 • Macrogol 1500 • Macrogol 1500 (JP15) • Macrogol • 03461_FLUKA • 81210_FLUKA • 1,2-Ethandiol • D06421 • Macrogol 4000 (JP15) • Macrogol 4000 (TN) • NSC93876 • P5413_SIAL • D06422 • Macrogol 6000 • Macrogol 6000 (JP15) • Macrogol 6000 (TN) • 95172_FLUKA • D06423 • Macrogol 20000 • Macrogol 20000 (JP15) • 03463_FLUKA • 637726_ALDRICH • 89510_FLUKA • D06424 • Polyethylene oxide • Polyethylene oxide (NF) • Sentry polyox WSR • Sentry polyox WSR (TN) • 87333_FLUKA • 03464_FLUKA • Carbowax 1000 • NSC32853 • Carbowax 1540 • NSC32854 • Carbowax 4000 • NSC32855 • Carbowax 6000 • NSC32856 • 03465_FLUKA • 03466_FLUKA • 81255_FLUKA • 83272_FLUKA • 03467_FLUKA • 81230_FLUKA • M.e.g. • 03468_FLUKA • EDO • ZINC05224354 • 03469_FLUKA • NCIOpen2_002100 • Dowtherm 4000 • Solbanon (TN) • NSC155081 • 03473_FLUKA • 81260_FLUKA • 202487_ALDRICH • 81150_FLUKA • EG • 324558_ALDRICH • 84797_FLUKA • 81190_FLUKA • 33068_RIEDEL • P3640_SIGMA • P4463_SIAL • 96699_FLUKA • 202444_ALDRICH • 89782_FLUKA • 94646_FLUKA • EGL • 372773_ALDRICH • NSC152324 • A-GLYCOL • 81268_FLUKA • Polyethylene glycol monomethyl ether • 372994_ALDRICH • 81160_FLUKA • 372781_ALDRICH • 81269_FLUKA • Polyethylene glycol 3prime000 monodispers solution • 81272_FLUKA • 372803_ALDRICH • 81253_FLUKA • 81291_FLUKA • DuPont Zonyl FSE Fluorinated Surfactants • MPEG • 1,2-ETHANEDIOL (GLYCOL) • 372811_ALDRICH • 202452_ALDRICH • 81275_FLUKA • 81280_FLUKA • M6768_SIGMA • Methoxypolyethylene glycol 350 • mono-Methyl polyethylene glycol 350 • 03747_FLUKA • 81304_FLUKA • 85978_FLUKA • 81282_FLUKA • 76293_FLUKA • Polyethyleneglycol Bisphenol A Epichlorohydrin Copolymer • POLYETHYLENE GLYCOL • 81284_FLUKA • 86101_FLUKA • 372838_ALDRICH • P6644_SIAL • 90878_FLUKA • 81285_FLUKA • 03462_FLUKA • 81162_FLUKA • 81170_FLUKA • 81286_FLUKA • 81287_FLUKA • Polyethylene glycol compound • Glycol alcohol • 81293_FLUKA • 03557_FLUKA • NSC57859 • P2906_SIGMA • 81288_FLUKA • 55235_FLUKA • Undecaethylene glycol • 81289_FLUKA • HSDB 5012 • Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy- • Methoxy poly(ethylene glycol) • 81290_FLUKA • Poly(ethylene glycol) methyl ether • 81221_FLUKA • 189456_ALDRICH • P6667_SIAL • 81180_FLUKA • 1,2-ethanediol • 2-hydroxyethanol • GLYCOL • ethanediol • ethylene-glycol • monoethylene glycol • 202495_ALDRICH • 81292_FLUKA • NCIOpen2_001979 • 81188_FLUKA • 189472_ALDRICH • 81396_FLUKA • InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H • CHEBI:30742 • 81189_FLUKA • Polyethylene glycol standard set Mp 400-40prime000 • 202509_ALDRICH • 81296_FLUKA • NSC152325 • 73034_FLUKA • 81298_FLUKA • 03997_FLUKA • 81300_FLUKA • 81172_FLUKA • P7181_SIGMA • HO-CH2-CH2-OH • 44101_FLUKA • Polyethylene oxide Standard 10prime000 • 81200_FLUKA • 17738_FLUKA • 81201_FLUKA • 81202_FLUKA • Athylenglykol • 91893_FLUKA • 88440_FLUKA • P5402_SIAL • 81310_FLUKA • 81205_FLUKA • C01380 • Methoxypolyethylene glycol • mono-Methyl polyethylene glycol • 81206_FLUKA • 309028_ALDRICH • 295906_ALDRICH • 71578_FLUKA • 81208_FLUKA • Oxirane, 2,2prime-((1-methylethylidene)bis(4,1-phenyleneoxymethylene))bis-, polymer with alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl) • Glycol, polyethylene (400) • NSC35745 • PEG 400 • Glycol, polyethylene (600) • NSC35746 • PEG 600 • Glycol, polypropylene (P400) • NSC35747 • Glycol, polypropylene (P1200) • NSC35748 • Glycol, polypropylene (P750) • NSC35749 • 373001_ALDRICH • 87006_FLUKA • 95904_FLUKA • 102466_ALDRICH • 181986_ALDRICH • Poly(ethylene oxide) • 81242_FLUKA • 81212_FLUKA • C15588 • 181994_ALDRICH • P4338_SIAL • 81213_FLUKA • P2263_SIGMA • 182001_ALDRICH • 88276_FLUKA • 81214_FLUKA • P3265_SIGMA • 182028_ALDRICH • 81323_FLUKA • Polyethylene glycol 200 • P3515_SIGMA • 03394_FLUKA • 03395_FLUKA • 81187_FLUKA • 81283_FLUKA • 189464_ALDRICH • NCGC00091510-01 • Polyethylene glycol, diglycidyl bisphenol A polymer • 83271_FLUKA • AIDS-017549

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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