About the National Chemical Database Service

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Introduction to the Service

Video introduction to the NCDS

The NCDS is an EPSRC-funded service provided by the Royal Society of Chemistry to all students and other members of UK academic institutions. The online platform currently provides access to state-of-the-art chemistry databases and tools for the benefit of the chemical research community, with a data repository for UK chemical research data also under development. For more details on the background and aims of this initiative see "Further Details" below

Which resource has the information I need?

The resources provided by the Service are wide ranging, spanning the organic, elemental and inorganic chemical landscape.

Crystallographic resources Other CDS resources CSD ICSD CrystMet CrystalWorks ACD/I-Lab2 ChemSpider Chemicalize Accelrys' Available Chemicals Directory DETHERM SPRESIweb

For more information on each service, please see the sections below.

How do I access NCDS resources?

To access the CSD Remote Desktop, please send us a request for a CSD Remote Desktop username and password. This username and password can then be used to access the CSD Remote Desktop from any location.

All other services are accessed via web interfaces, and should automatically be accessible to users on UK academic networks. (When accessing the CSD or CrystalWorks, you will first be asked to accept the relevant terms and conditions of use.) If you encounter a login screen while on your institution’s network, please let us know.

If you require access to web-based services from outside your institution, and you do not have access via Shibboleth, please send us a request for a CDS username and password.

If you are experiencing difficulties accessing CDS services, please send us an email and we’ll get back to you as soon as possible.

ACD/I-Lab

ACD/I-Lab is an online tool which features predictions and databases of physicochemical properties and NMR spectral information. This introductory video gives an overview of the tool.

How do I submit a compound structure to ACD/I-Lab?

  • Looking up the compound name in the internal dictionary.
  • Drawing the compound in the online Structure Editor.
  • Using an external chemical structure drawing program, and copying and pasting it.
  • Pasting in a SMILES string.

What can be predicted by ACD/I-Lab?

  • NMR spectra (1H, 13C, 15N, 19F, 31P)
  • Physicochemical properties (density, molar refractivity, surface tension, solubility parameters, boiling point and vapour pressure, adsorption coefficient and bioconcentration factor, pKa

What compounds will ACD/I-Lab not calculate properties for?

  • Inorganic or organometallic compounds
  • Salts (the properties of the neutral form will be calculated if possible)
  • Hydrates (the anhydrous analogue’s properties will be calculated)
  • Mixtures (the largest organic molecule’s properties will be calculated)
  • Stereoisomers (all stereoisomers have the same predicted properties)
  • Proteins (properties will be calculated, but the molecular weight is not recommended to exceed 2000 g mol-1, conformational effects are not taken into account. Brackets used to represent repeating units will not be recognised)
  • Polymers (conformational effects are not taken into account)
  • High molecular weight compounds (properties will be calculated, but the molecular weight is not a to exceed 2000 g mol-1).

Begin using ACD/I-Lab

Available Chemicals Directory (ACD)

The Accelrys Available Chemicals Directory (ACD) is a database of commercially available chemicals that can be searched by structure. Pricing and supplier information is provided for 3.2 million unique chemicals from over 800 suppliers.

Datasheet | List of suppliers included

Begin using the Available Chemicals Directory

Chemicalize

Chemicalize is a public web resource which identifies chemical structures in webpages and other text using ChemAxon's Name to Structure parsing. Structure based predictions and a substructure/similarity search interface are provided.

What properties are calculated?

  • Elemental Analysis
  • IUPAC Name
  • Protonation: pKa, microspecies, isoelectric point
  • Partitioning: LogP, LogD
  • Charge: polarisability, orbital electronegativity
  • Isomers: tautomerisation, stereoisomer
  • Geometry: topology analysis, geometry, polar surface area (2D), molecular surface area (3D)
  • Other: hydrogen bond donor-acceptor, Hückel analysis, refractivity, structural framework, resonance

Begin using Chemicalize

ChemSpider

ChemSpider is a free chemical structure database providing access to over 28 million structures, properties and associated information from more than 400 data sources.

Getting started | FAQs | Help

Begin using ChemSpider

Cambridge Structural Database (CSD)

The Cambridge Structural Database (CSD) is a collection of over 600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded. There are two ways of using CSD data via the NCDS:

  • WebCSD is a browser-based interface for accessing CSD data. This service is freely accessible to users on UK academic networks. If you require access to WebCSD from outside your institution, and you do not have access via Shibboleth, please send us a request for a general CDS username and password.
    The CCDC provides various resources for users of WebCSD.

    Begin using WebCSD

  • We provide access to a Remote Desktop computer with various software packages that can be used to query CSD data. If you require CSD Remote Desktop access, please send us a request for a CSD Remote Desktop username and password.


The following software is provided for use on the CSD Remote Desktop:

ConQuest   For searching and retrieving CSD data   Remote Desktop   Documentation   Resources
IsoStar   A knowledge-based library of intermolecular interactions.   Remote Desktop   Documentation   Resources
Mercury   A range of 3D structure visualisation tools   Remote Desktop   Documentation   Resources   Download
Mogul   Preferred molecular geometries within the CSD.   Remote Desktop   Documentation   Resources
PreQuest   For building in-house crystallographic databases.   Remote Desktop   Documentation


Once you have received your username and password, you can access the CSD Remote Desktop in the following ways:

Windows   Linux   Apple OS X
The Remote Desktop Connection application is found in the Accessories sub-menu.   We recommend the use of the free RDC clients rdesktop or FreeRDP.   Mac users need to download Microsoft Remote Desktop.


To change your CSD Remote Desktop password: While logged in to the Remote Desktop, press Ctrl+Alt+End and enter the old and new password. If you are using a Mac, press the ‘start’ button at the bottom left, then choose ‘windows security’ and the 'change password' option. The new password must contain a mixture of upper+lowercase, letters and numbers and at least one non-alphanumeric character (!, £, $, ? etc.).

If you require a password reset for your CSD Remote Desktop account, please let us know.

CrystalWorks

CrystalWorks is developed by the Science and Technology Facilities Council (STFC) at Daresbury, and provides access to the wide range of crystallographic structural data made available by the Chemical Database Service. It allows you to search over all of the data contained in the CSD, ICSD and CrystMet.

Begin using CrystalWorks

DETHERM

DETHERM is one of the world’s largest thermophysical databases and contains data for:

  • 4,200,000 data sets
  • 129,500 mixtures
  • 38,850 pure compounds

Where does the DETHERM data come from?

The complete DETHERM database consists of externally maintained packages:

  • Dortmund Data Bank (DDB)
  • Electrolyte Data Collection (ELDAR)
  • Thermophysical Database (INFOTHERM)
  • Thermophysical Parameter Database (COMDOR)
  • Data Collection (C-DATA)
  • Solubility Database (CAPEC-SDB)

What properties can be found within DETHERM?

  • Phase equilibrium data
  • Vapour pressures
  • Thermodynamic properties
  • Transport properties
  • Surface tensions
  • Electrolyte data

Begin using DETHERM

Inorganic Crystal Structure Database (ICSD)

The Inorganic Crystal Structure Database (ICSD) is a database provided by FIZ Karlsruhe GmbH containing:

  • 161,030 inorganic crystal structures
  • 1,716 crystal structures of elements
  • Data from more than 1,900 periodicals
  • 30,968 records for binary compounds
  • 60,640 records for ternary compounds
  • 56,730 records for quaternary and quintenary compounds
  • Records from 1913 – present.

Manual | Flyer

Begin using the ICSD

SPRESIweb

SPRESIweb allows users to search 5.52 million molecules and 4.26 million reactions, extracted from 675,000 references and 164,000 patents covering the years 1974 - 2011.

Help | SPRESIweb 2.1, a Selective Chemical Synthesis and Reaction Database (Publication) | Introductory SPRESIweb video

Begin using SPRESIweb

Further Information

The NCDS is a Mid-Range Facility, funded by the EPSRC and hosted by the Royal Society of Chemistry. It is a "free at the point of access" facility for all members (students and academics) of UK academic institutions. Access to the Service is regulated by an Advisory Board, which reviews provision, performance and strategy (please see below for a list of Advisory Board members).

The Service currently provides access to a suite of state-of-the-art chemistry databases and tools via the Royal Society of Chemistry’s online platform. The database selection derives from the original Statement of Need for the Service from the community, and ongoing provision of each database is guided by our Advisory Board.

The Royal Society of Chemistry’s vision for the Service is to provide a data repository for UK chemical research data. As part of our contract with the EPSRC, a proportion of the funds will help develop this over the five year contract period. The Royal Society of Chemistry itself is also investing in extending this into a global chemistry repository for data and other research output in the chemical sciences.

The delivery of a data repository will include the development of new cheminformatics approaches to standardise and integrate diverse chemical data, visualisation tools to display diverse data types and a platform for the hosting of personal and institutional research data. Our aim is for the data repository to conform to the current best practices regarding data repository development, and offer embargos, graduated levels of data sharing and licensing options for data publication.

The repository will be developed to host data including chemicals, syntheses, property data, analytical data and various other types of chemistry related data. The details of this will be scoped out with the user community, prioritised and delivered during the lifetime of the project. Clear policies will cover the data storage issues, types of data help, privacy and security issues, and a "living will" for the Service should the contract not be renewed with the Royal Society of Chemistry.

The Service Advisory Board

Peter Scott Advisory Board Chair, Professor of Chemistry, University of Warwick
Gareth Brenton Head of the Institute of Mass Spectrometry, Swansea University
Simon Coles Senior Lecturer, University of Southampton and Director, UK National Crystallography Service
Linda Humphreys    Science Faculty Librarian, University of Bath
Barbara Odell NMR Service Manager (Organic Chemistry), University of Oxford
Richard Whitby Professor of Organic Chemistry, University of Southampton
J Derek Woollins Professor of Synthetic Chemistry, University of St Andrews
Joseph Wright Lecturer in Energy Materials, University of East Anglia
Talit Ghaffar Physical Sciences Manager, EPSRC

Departmental Representatives

The National Chemical Database Service has departmental representatives in many universities and research institutes across the UK. These representatives are appointed to facilitate communication and training opportunities between the Service and users. Please do talk to your representative if you would like to give feedback or for more information. A list of the representatives can be found here.

How to cite the Service in publications

We would love to see examples of scientific work that has been helped by the resources of the National Chemical Database Service. To cite the Service in a publication or on the internet, please state:

"We wish to acknowledge the use of the EPSRC funded National Chemical Database Service hosted by the Royal Society of Chemistry"

Future funding of the Service does rely on its relevance to the community, so please do acknowledge the Service when appropriate.