Package name: 2,3,4,5,6-Pentachlorophenol

Package ID: 2155
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:55
Modified at 2016-09-03 23:08:55

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 23:08:55 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PCI.itp 99cec036812242bb1b5fdd9b32e1f70dc75afa72
Structure PCI.pdb aa74b023456f1d2bc1ba19a1fbdb1e1ea1841ee1

Compound details
Ligand code PCI
Molecule identifier 8084EF7DC1A6E563
Displayed name 2,3,4,5,6-Pentachlorophenol
Canonical IUPAC name 2,3,4,5,6-pentakis(chloranyl)phenol
Formula C6HCl5O
Molecular weight 266.34
Charge 0
Number of atoms 13
SMILES OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
PubChem CID 992
CAS RN 87-86-5
Other names 2,3,4,5,6-Pentachlorophenol • 101802-54-4 • 39390-77-7 • 87-86-5 • PS7_SUPELCO • NCGC00091143-04 • SpecPlus_000514 • Spectrum4_000687 • KBio1_001554 • P2604_ALDRICH • KBioGR_001153 • 48555U_SUPELCO • ZINC01529471 • NCGC00091143-02 • NCGC00091143-01 • Pentachlorophenol, purified • 48726U_SUPELCO • SPBio_001720 • PENTACHLOROPHENOL • Spectrum_001893 • Spectrum5_002010 • to_000075 • C02575 • MLS001066359 • SMR000471858 • 40062_SUPELCO • Dura-Treet • Forepen • Osmoplastic • Oz-88 • Pol-NU • c0326 • cryptogil oil • dowcide 7 • pentachlorophenol dp-2 • priltox • Spectrum3_000847 • T5370788 • NCI60_003902 • 1-Hydroxy-2,3,4,5,6-pentachlorobenzene • Chem-Tol • Chlorophen • Dowicide 7 • Spectrum2_001870 • Durotox • EP 30 • Fungifen • Glazd penta • Grundier Arbezol • Lauxtol • Lauxtol A • Liroprem • NCI-C54933 • NCI-C55378 • NCI-C55389 • NSC263497 • PCP (pesticide) • Penchlorol • Penta • Penta-Kil • Pentachloorfenol • Pentachlorophenate • Pentachlorophenol pure • Pentachlorphenol • Pentaclorofenolo • Pentacon • Penwar • Peratox • Permacide • Permagard • Permasan • Permatox • Permite • Phenol, pentachloro- • Phenol, pentachloro-, pure • Preventol P • SGCUT00104 • Santophen 20 • Sinituho • Term-i-trol • Thompsonprimes wood fix • WLN: QR BG CG DG EG FG • 48692_SUPELCO • KBioSS_002423 • PCI • DivK1c_006610 • KBio3_001933 • KBio2_002417 • KBio2_004985 • KBio2_007553 • NCGC00091143-03 • SPECTRUM330056 • 1-Hydroxypentachlorobenzene • 4-06-00-01025 (Beilstein Handbook Reference) • AD 73 • AI3-00134 • BRN 1285380 • CCRIS 1663 • CM 613 • CP 1309 • Caswell No. 641 • Chem-Penta • Chlon • Dow pentachlorophenol DP-2 antimicrobial • Dowicide 7 Antimicrobial • Dowicide EC-7 • Dura Treet II • EINECS 201-778-6 • EP 30 (pesticide) • EPA Pesticide Chemical Code 063001 • Forpen-50 Wood Preservative • HSDB 894 • MB 333 • NCI-C56655 • NSC 263497 • Ontrack WE Herbicide • Ortho Triox Liquid Vegetation Killer • Osmose Wood Preserving Compound • Penta Concentrate • Penta WR • Penta ready • Pentachloorfenol [Dutch] • Pentachlorofenol • Pentachlorophenol [BSI:ISO] • Pentachlorophenol [Polychlorophenols and their sodium salts] • Pentachlorophenol [UN3155] [Poison] • Pentachlorophenol, DP-2 • Pentachlorophenol, dowicide EC-7 • Pentachlorophenol, technical • Pentachlorphenol [German] • Pentaclorofenolo [Italian] • Permatox DP-2 • Permatox penta • Pol Nu • Pole topper fluid • RCRA waste no. U242 • RCRA waste number U242 • UN3155 • Watershed Wood Preservative • Weed and Brush Killer • Witophen P • Woodtreat A • CHEBI:17642 • InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12 • 2,3,4,5,6-Pentachlorophenol (Dowicide EC-7) • 2,3,4,5,6-Pentachlorophenol, technical grade • BSPBio_002433 • QTL1_000066 • 36594_RIEDEL • Pentachlorophenol solution

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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