Package name: 1,1,2,2-Tetrachloroethane

Package ID: 2734
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:24
Modified at 2016-09-03 23:10:24

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:24 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-308.itp 2f925473a7805b643fbbbcf764769ef49aef84b0
Topology xfer3-308.top 101f7e76d383db8ea3b8b6e26f1b4b86c72f14cd
Structure xfer3-308.pdb 4b3700ccfef8e3896582d4a77a599d98ea64fbfd

Compound details

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

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE