Package name: 2,5-DITERT-BUTYLBENZENE-1,4-DIOL

Package ID: 907
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:04
Modified at 2016-09-03 23:06:04

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 23:06:04 | Modified at 2016-09-03 23:06:04 | [download zip]
Type Description Hash (SHA1)
Topology BHQ.itp c465b9833d354b10fcfb3979d4d5b18db656b59e
Structure BHQ.pdb 704b2379f26294af536787e303a36d1c87e26ff4

Compound details

Ligand code BHQ
Molecule identifier BBB141F6EDFF0C90
Displayed name 2,5-DITERT-BUTYLBENZENE-1,4-DIOL
Canonical IUPAC name 2,5-ditert-butylbenzene-1,4-diol
Formula C14H22O2
Molecular weight 222.33
Charge 0
Number of atoms 38
SMILES C1(=CC(=C(O)C=C1C(C)(C)C)C(C)(C)C)O
PubChem CID 2374
CAS RN 88-58-4
Other names 2,5-DITERT-BUTYLBENZENE-1,4-DIOL • 2,5-ditert-butylhydroquinone • 88-58-4 • KBio2_000369 • Antage DBH • Tocris-1236 • KBio2_005505 • Bio1_000419 • ZINC00056404 • NCGC00025066-01 • Bio2_000345 • EINECS 201-841-8 • MLS001066345 • SMR000135117 • InChI=1/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H • HSCI1_000289 • Oprea1_534698 • 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE • BHQ • IDI1_002100 • NCGC00025066-02 • 34710_FLUKA • KBio3_000717 • 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- • KBio3_000718 • 1,4-Dihydroxy-2,5-di-tert-butylbenzene • KBioSS_000369 • KBio2_002937 • 2,5-Bis(1,1-dimethylethyl)-1,4-benzenediol • 2,5-Di-(t-butyl)-1,4-hydroquinone • t-BuBHQ • Bio1_000908 • 2,5-Di-t-butylhydroquinone • 2,5-Di-tert-butyl-1,4-hydroquinone • 2,5-Di-tert-butyl-1,4-benzenediol • KBioGR_000369 • BSPBio_001029 • 2,5-Di-tert-butyl-1,4-benzohydroquinone • 2,5-Di-tert-butylhydroquinone • DTBHQ • Dibug • Dybug • Hydroquinone, 2,5-di-tert-butyl- • NSC11 • Santovar O • WLN: L6V DVJ BX1&1&1 EX1&1&1 • 2,5-Di-tert-butylquinol • 4-06-00-06074 (Beilstein Handbook Reference) • AI3-16630 • 2,5-Di-tert-butylbenzene-1,4-diol • BRN 2049542 • CCRIS 5218 • Di-t-butylhydroquinone • NSC9886 • Hydrpquinone, 2,5-di-tert-butyl- • NSC 11 • Naugard 451 • Nocrac NS 7 • Nonflex Alba • 112976_ALDRICH • Bio2_000825 • Bio1_001397 • ST5308012 • CBDivE_001992

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)