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

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

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
SMILES O(CCC)[P](=O)(OCCC)OCCC
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

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)