Package ID: 31 | |
Force-field: OPLS-AA | Code: Gromacs | |
Created by | Bogdan Iorga (biorga) |
Created at | 2016-09-03 23:02:44 |
Modified at | 2016-09-03 23:02:44 |
Abstract | |
The topology was generated using MOL2FF v0.111, using the original OPLS-AA force field parameters, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645). |
Chemical structure |
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General view |
Detailed view |
References |
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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) |
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Topology | xfer3-308.itp | 2c6fbed4cc53fdcff72b054948eba88bdfd1170b |
Structure | xfer3-308.pdb | 66d154afdcb14316121d1dc38f9232054aa280e0 |
Compound details |
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Ligand code | UNL |
Molecule identifier | C4664AA14766DF53 |
Displayed name | 1,1,2,2-Tetrachloroethane |
Canonical IUPAC name | 1,1,2,2-tetrakis(chloranyl)ethane |
Formula | C2H2Cl4 |
Molecular weight | 167.85 |
Charge | 0 |
Number of atoms | 8 |
SMILES | C(C(Cl)Cl)(Cl)Cl |
PubChem CID | 6591 |
CAS RN | 79-34-5 |
Other names | 1,1,2,2-Tetrachloroethane • 79-34-5 • EPA Pesticide Chemical Code 078601 • 02579_FLUKA • AI3-04597 • NCGC00091543-01 • BRN 0969206 • CCRIS 578 • 48514_SUPELCO • CHEBI:36026 • Caswell No. 826 • 86962_FLUKA • RCRA waste number U209 • 1,1,2,2-Czterochloroetan [Polish] • 1,1,2,2-Tetrachloorethaan [Dutch] • 1,1,2,2-Tetrachloraethan [German] • 1,1,2,2-Tetrachlorethane [French] • 1,1,2,2-Tetracloroetano [Italian] • 4-01-00-00144 (Beilstein Handbook Reference) • 1,1,2,2-Czterochloroetan • 1,1,2,2-Tetrachloorethaan • 1,1,2,2-Tetrachloraethan • 1,1,2,2-Tetrachlorethane • 1,1,2,2-Tetracloroetano • 1,1-Dichloro-2,2-dichloroethane • Acetylene tetrachloride • Bonoform • Cellon • Ethane, 1,1,2,2-tetrachloro- • NCI-C03554 • NSC60912 • Tetrachlorethane • Tetrachloroethane • Tetrachlorure dprimeacetylene • WLN: GYGYGG • s-Tetrachloroethane • NSC 60912 • RCRA waste no. U209 • sym-Tetrachloroethane • HSDB 123 • TCE (ambiguous) • Tetrachloroethane (VAN) • 185434_ALDRICH • Tetrachloroethane, 1,1,2,2- • Tetrachlorure dprimeacetylene [French] • Westron • Dichloro-2,2-dichloroethane • EINECS 201-197-8 • ETHANE,1,1,2,2-TETRACHLORO • InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2 |
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) |