Package name: Tripropyl phosphate

Package ID: 2922
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:54
Modified at 2016-09-03 23:10:54


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

Created at 2016-09-03 23:10:54 | Modified at 2016-09-03 23:10:54 | [download zip]
Type Description Hash (SHA1)
Topology V88-tripropylphosphate.itp 7831a23aad0ffc4320a0a8a4059710b1018c3a4d
Structure V88-tripropylphosphate.pdb a4541a86e3c4f2c539abd10c92eefc1459714432

Compound details

Ligand code UNL
Molecule identifier 8C5D48C75AD0583B
Displayed name Tripropyl phosphate
Canonical IUPAC name tripropyl phosphate
Formula C9H21O4P
Molecular weight 224.24
Charge 0
Number of atoms 35
PubChem CID 10546
CAS RN 513-08-6
Other names Tripropyl phosphate • phosphoric acid tripropyl ester • 513-08-6 • 255327_ALDRICH • ZINC02036755 • AI3-07848 • EINECS 208-151-6 • Phosphoric acid, tripropyl ester • TRI-N-PROPYL PHOSPHATE


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (