Package name: 4-Chloro-3-methylphenol

Package ID: 656
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:30
Modified at 2016-09-03 23:05:30

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 23:05:30 | Modified at 2016-09-03 23:05:30 | [download zip]
Type Description Hash (SHA1)
Topology 43M.itp f424b685061dca387202ba151af2ffd8f70b5af4
Structure 43M.pdb 2e23da833fce902ef0b3f20da5dc9ae2c524f611

Compound details
Ligand code 43M
Molecule identifier AF94338D30DDA5AE
Displayed name 4-Chloro-3-methylphenol
Canonical IUPAC name 4-chloranyl-3-methyl-phenol
Formula C7H7ClO
Molecular weight 142.58
Charge 0
Number of atoms 16
SMILES C1(=CC=C(C(=C1)C)Cl)O
PubChem CID 1732
CAS RN 59-50-7
Other names 4-Chloro-3-methylphenol • 4-chloro-3-methyl-phenol • 59-50-7 • Clorocresol [INN-Spanish] • Clorocresol [Spanish] • Clorocresolo [DCIT] • EINECS 200-431-6 • EPA Pesticide Chemical Code 064206 • HSDB 5198 • NSC 4166 • Parachlorometacresol • RCRA waste no. U039 • RCRA waste number U039 • IDI1_000768 • SPBio_000003 • ZINC00001124 • InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H • Chlorocresol (NF) • 43M • HSCI1_000352 • KBioSS_000590 • D03468 • Spectrum4_000278 • 24940_FLUKA • SPECTRUM1500178 • NCGC00091338-02 • DivK1c_000768 • NINDS_000768 • C55402_ALDRICH • 2-Chloro-5-hydroxytoluene • 2-Chloro-hydroxytoluene • 3-Methyl-4-chlorophenol • 4-Chloro-3-cresol • 4-Chloro-5-methylphenol • 4-Chloro-m-cresol • 6-Chloro-3-hydroxytoluene • 6-Chloro-m-cresol • Aptal • Baktol • Baktolan • CMK • Candaseptic • Chlorocresol • NSC4166 • Ottafact • PCMC • Parmetol • Parol • Peritonan • Phenol, 4-chloro-3-methyl- • Preventol CMK • Raschit • Raschit K • Rasen-Anicon • WLN: QR DG C • m-Cresol, 4-chloro- • p-Chlor-m-cresol • p-Chloro-m-cresol • p-Chlorocresol • 48519_SUPELCO • Spectrum_000130 • NCGC00091338-01 • KBio2_000590 • KBio2_003158 • KBio2_005726 • Spectrum5_000705 • Spectrum2_000002 • C14331 • KBioGR_000776 • KBio1_000768 • 4-06-00-02064 (Beilstein Handbook Reference) • 4-Chloro-1-hydroxy-3-methylbenzene • 4-Chloro-3-methyl phenol • AI3-00075 • BRN 1237629 • CCRIS 1938 • Caswell No. 185A • Chlorcresolum • Chlorkresolum • Chloro-3-cresol • Chlorocresol [USAN:INN] • Chlorocresolo • Chlorocresolum [INN-Latin] • Chlorocresolum [Latin] • Chlorokresolum

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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