Package name: 2-acetyloxybenzoic acid

Package ID: 785
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:48
Modified at 2016-09-03 23:05:48

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 23:05:48 | Modified at 2016-09-03 23:05:48 | [download zip]
Type Description Hash (SHA1)
Topology AIN-neutral.itp 2062d7ab1c2131b622fe2345413dfeefbb28dc7d
Structure AIN-neutral.pdb c10cd20d92d4b8cf6a17a32c47b29d57699a08d3

Compound details
Ligand code AIN
Molecule identifier 045DA3288E1A0233
Displayed name 2-acetyloxybenzoic acid
Canonical IUPAC name 2-acetyloxybenzoic acid
Formula C9H8O4
Molecular weight 180.16
Charge 0
Number of atoms 21
SMILES C1(=C(OC(=O)C)C=CC=C1)C(=O)O
PubChem CID 2244
CAS RN 50-78-2
Other names 2-acetyloxybenzoic acid • 2-Acetoxybenzoic acid • 50-78-2 • 11126-35-5 • 11126-37-7 • 2349-94-2 • 26914-13-6 • 98201-60-6 • NCGC00090977-04 • KBioSS_002272 • SBB015069 • Aspirin (JP15/USP) • D00109 • Easprin (TN) • 2-(Acetyloxy)benzoic acid • 2-Carboxyphenyl acetate • A.S.A. • A.S.A. Empirin • AC 5230 • Acenterine • Acesal • Aceticyl • Acetilum acidulatum • Acetisal • Acetonyl • Acetophen • Acetosal • Acetosalic acid • Acetosalin • Acetylin • Acetylsal • Acetylsalicylsaure • Acide acetylsalicylique • Acidum acetylsalicylicum • Acisal • Acylpyrin • Adiro • Asagran • Aspec • Aspergum • Aspirdrops • Aspirine • Aspro • Asteric • Benaspir • Benzoic acid, 2-(acetyloxy)- • Bi-prin • Bialpirina • Cemirit • Claradin • Clariprin • Colfarit • Decaten • Dolean pH 8 • Duramax • ECM • Ecolen • Ecotrin • Empirin • Endydol • Entericin • Enterophen • Enterosarein • Enterosarine • Extren • Globentyl • Globoid • Helicon • Idragin • Levius • Measurin • Micristin • NSC27223 • Neuronika • Novid • O-Acetylsalicylic acid • Pharmacin • Pirseal • Polopiryna • Premaspin • Rheumintabletten • Rhodine • Rhonal • S-211 • SP 189 • Salacetin • Salcetogen • Saletin • Salicylic acid acetate • Salicylic acid, acetate • Solfrin • Solprin acid • Spira-Dine • St. Joseph • Temperal • Triple-sal • WLN: QVR BOV1 • XAXA • Yasta • component of Ascodeen-30 • component of Coricidin • component of Darvon with A.S.A • component of Persistin • component of Robaxisal • component of Synirin • component of Zactirin • o-Acetoxybenzoic acid • o-Carboxyphenyl acetate • KBio3_002149 • 4-10-00-00138 (Beilstein Handbook Reference) • AI3-02956 • Acetilsalicilico • Acetol (VAN) • Acetylsalicylsaure [German] • Acetylsalycilic acid • Acide acetylsalicylique [French] • Acido O-acetil-benzoico [Italian] • Acido acetilsalicilico [Italian] • Acimetten • Anacin Maximum Strength • Aspirin [BAN:JAN] • Aspirina 03 • Aspro Clear • Axotal • BRN 0779271 • Bayer • Bayer Aspirin 8 Hour • Bayer Buffered • Bayer Childrenprimes Aspirin • Bayer Enteric 325 mg Regular Strength • Bayer Enteric 500 mg Arthritis Strength • Bayer Enteric 81 mg Adult Low Strength • Bayer Extra Strength Aspirin for Migraine Pain • Bayer Plus • Bialpirinia • CCRIS 3243 • Contrheuma retard • DEA No. 9804 • Delgesic • EINECS 200-064-1 • Easprin • Entrophen • HSDB 652 • Istopirin • Kapsazal • Kyselina 2-acetoxybenzoova [Czech] • Kyselina acetylsalicylova [Czech] • Medisyl • Micrainin • NSC 27223 • P-A-C Analgesic Tablets • Persistin • ASA • Rheumin tabletten • Robaxisal • Ronal • KBio3_002751 • NCGC00090977-05 • Solpyron • Soma Compound • St. Joseph Aspirin for Adults • Supac • KBio2_004293 • ZORprin • A3160_SIGMA • Spectrum3_001295 • AIDS-006788 • AIDS006788 • A2093_SIGMA • KBio2_002271 • KBio2_004839 • KBio2_007407 • Azetylsalizylsaeure • CHEBI:15365 • acide 2-(acetyloxy)benzoique • NCGC00090977-01 • InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12 • NCGC00090977-07 • SPBio_001838 • NCGC00090977-02 • component of A.S.A. Compound • component of A.S.A. and Codeine Compound • component of Ansemco 2 • component of Midol • component of Percobarb • component of Percodan • component of Phensal • Spectrum_001245 • KBio2_006861 • EU-0100038 • A5376_SIGMA • Spectrum5_000740 • KBio2_001725 • Spectrum2_001899 • KBioGR_002271 • Lopac0_000038 • KBio1_000555 • NSC406186 • KBioGR_000398 • NCI60_002222 • SPECTRUM1500130 • Lopac-A-5376 • NCGC00015067-01 • A6810_SIGMA • IDI1_000555 • NINDS_000555 • cMAP_000006 • 2-Acetoxybenzenecarboxylic acid • Acetylsalicylate • Acetylsalicylic acid • Aspirin • C01405 • DivK1c_000555 • Acetylsalicylsaeure • Asacard • Bay-e-4465 • Cardioaspirin • Nu-Seals Aspirin • MLS001066332 • SMR000059138 • KBioSS_001725 • Spectrum4_000099 • ACETYLSALICYLIC ACID, ASPIRIN • AIN

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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