Help
This page provides links to DSSTox informational webpages and files located elsewhere on this site. Indexed below each webpage link are the main topics, files, or definitions that can be found on those webpages.
Dot bullets denote internal links on the help page.
Diamond bullets denote topic paragraphs or definitions
Square bullets denote downloadable files from other pages on this site.
Depending on the need and interest in this option, a user on-line bulletin board (non-EPA) may be set up in the future to allow DSSTox users to communicate and answer each other’s questions. Since DSSTox is a largely community-supported effort, we kindly request users to Contact Us with questions only once they have exhausted efforts to find information elsewhere on this site.
Use the below links to access topics and subtopics located elsewhere on this website:
Glossary of Terms
Frequently Asked Questions
Coordinating Public Efforts
DSSTox Chemical Information Quality Review Procedures
DSSTox Master File Information
DSSTox Structure-Browser Information
DSSTox Technical Procedures
FTP Download Instructions
How to Use DSSTox Files
How to Publish a DSSTox Database
Known Problems & Fixes
More on Chemical Relational Database (CRD) Applications
More on DSSTox File Names
More on DSSTox Standard Chemical Fields
More on DSSTox Standard Toxicity Fields
More on DSSTox Structure Data File Types
More on InChI
More on Simplified Molecular Input Line Entry System (SMILES)
More on Structure Data Format (SDF)
More on Structure Viewers, Structure Browsers, and Chemical Relational Database (CRD) Applications
Presentations
Publications
Recent Additions & History
Searching DSSTox Files in PubChem
Standard Chemical Field Definition Table
Support DSSTox Effort
Templates & Sample Files
Tools & Scripts
Work in Progress
CAS
CRD
DSSTox File Name
DOP File
DOP3D File
InChI
Field
FTP
Log File
Record
SDF
SMILES
Source
Source SDF Download Page
Standard Chemical Fields
Standard Toxicity Fields
Source-Specific Fields
User
How do I find out more about the new DSSTox Structure-Browser?
Why did you change your Standard Chemical Fields?
Why do you define yet another Substance ID field, i.e. DSSTox_SID?
Why are you now including structures for mixtures in your files?
Why does it take you so long to publish new DSSTox databases?
Why do you include IUPAC chemical names, but not chemical name synonyms?
Why are you including InChIs in DSSTox databases?
Why did you discontinue offering the "desalted" DOP files?
What do you mean by "distributed"?
Will I be able to do a structure-search from the DSSTox website?
How does a DSSTox SDF file differ from any other SDF file?
Why did you choose SDF file format? Why not XML or CML?
Are you attempting to standardize toxicity data?
How will you be dealing with the issue of toxicity data quality?
What quality control measures are applied to the standard chemical field content of DSSTox SDF files?
How do I get started if I want to try to utilize DSSTox SDF files?
Will I be able to search across multiple DSSTox SDF files and toxicities with available CRD applications?
How do you plan to maintain and expand this public effort?
Are you aware of other public initiatives to standardize and increase availability of toxicity data?
How can I help your effort and show my support?
Current Collaborations
ChemSpider
ACD/Labs Dictionary
Carcinogenic Potency Project
DEMETRA Pesticide Eco-Toxicity Database for QSAR
FDA Center for Drug Evaluation & Research ICSAS Programs and Activities
ILSI Developmental Toxicity Database for Improving SAR Models
IUPAC/NIST InChI Project
Leadscope ToxML Project
LHASA, Lmt. VITIC Project
NCI Public Data Outreach – Structure Web Browser
NCTR Array Track - Structure Browser Collaboration
NIEHS CEBS Knowledge Base
NIH Molecular Libraries Roadmap - Chemical Genomics Center/ DPI Small Molecule Repository
NIH PubChem Project
NTP Public Databases & High-Throughput Screening
SRC PBT-Profiler and Analog Search Tools
WOMBAT - Database of Biological Activities of PharmaceuticalsFuture Collaborations
Cambridge-Soft’s ChemFinder.Com Chemical Search Website
eMolecules: Chemical Searching on the WWW
MGED: MIAMI-Tox
NLM (National Library of Medicine) TOXNET
DSSTox Chemical Information Quality Review Procedures
DSSTox SD File Construction Flowchart
DSSTox Source-Content Fields
Chemical Structure Identification and Annotation Procedures
Use of DSSTox Master File
Public and Commercial Chemical Structure Information Resources
Quality Review in DSSTox Master File
DSSTox Chemical and Substance IDs
Locating Text Errors in DSSTox Standard Chemical fields
User-Submitted Error Reports
DSSTox Master File Information
DSSTox Master File Data Tables
Use of DSSTox_FileIDs in DSSTox Master File
Use of DSSTox_RIDs in DSSTox Master File
Use of DSSTox_Generic_SIDs in DSSTox Master File
Use of DSSTox_CIDs in DSSTox Master File
DSSTox Structure-Browser Information
Version 2.0 Enhancements
Chemical Text Search Option
Data Files to Search Option
Chemical Structure Drawing Editor
SMILES Search Option
Structure Search Options
Searching at Generic Test Substance Level
Output Options
Accessing DSSTox Structure-Browser from External Websites
Specifications
Planned Upgrades & Future Enhancements
Acknowledgements
Disclaimers
Submit Problem Report or Feedback
Downloading DSSTox database files
Merging DSSTox database files
Updating a DSSTox database
Using DSSTox file names
Referencing and citation of DSSTox databases
Reporting chemistry with DSSTox databases
How to Publish a DSSTox Database
Benefits of publishing on DSSTox
Who can be a DSSTox database Source?
Source external website
What we ask of potential Sources?
Available resources for aiding DSSTox database construction
What help we can provide?
Databases subject to internal and outside peer review
SDF Export & Import Problems
InChI Codes in DSSTox Files
MS Excel & CASRN Problems
SMILES
More on Chemical Relational Database (CRD) Applications
What is a Chemical Relational Database?
General features of available CRDs
Sample views of two CRD record displays
Examples of structure-search functions
Searching across multiple databases
Search value-range of property field
Search multiple fields simultaneously
DSSTox SDF file naming convention
DSSTox supplementary data file names
DSSTox documentation file names
DSSTox Log File
DSSTox_FileID field
More on DSSTox Standard Chemical Fields
Standard Chemical Field Definition Table
DSSTox Standard Chemical Field Relationships
Revisions to DSSTox Standard Chemical Fields - June 2007
Use of DSSTox Standard Chemical Fields
DSSTox Master File
DSSTox Source-Specific Chemical Fields
Creating a Defined Organic Parent (DOP) file for SAR studies
Content-linked groupings of Standard Chemical Fields
Chemical information content of existing toxicity databases
STRUCTURE Field - 2D versus 3D
Deemphasis on use of Chemical Names
Locating replicate chemical information in DSSTox SDF files
Unique substance record identification in DSSTox SDF files
Quality assurance of Standard Chemical Field information
Blank (or empty) chemical fields
More on DSSTox Standard Toxicity Fields
More on DSSTox Structure Data File Types
Database Files
Structure-Index Locator Files
Structure-Index Files
InChI Overview
InChI Codes in DSSTox Files
InChI NIST Contacts
Documentation and Information Links
Freely Available InChI Software
Websites that Generate InChIs
More on Simplified Molecular Input Line Entry System (SMILES)
On-line SMILES Tutorials
On-line SMILES Translator
Examples of Websites and Applications Using SMILES Structure Input
More on Structure Data Format (SDF)
Details of SDF and other MDL file formats
Sample SDF file
DSSTox SDF files
Compliance with SDF standard specifications (MDL CTFiles)
Public SDF Tools
Known Problems & Fixes
More on Structure Viewers, Structure Browsers, and Chemical Relational Database (CRD) Applications
SDF Viewers - Freeware
CRD Applications
Online Structure Browsers Developer Tools
Additional Sources for Chemical Software & Datasets
Lhasa Symposium: New Horizons in Toxicity Prediction, Cambridge, UK, December 2008
CMTPI 2007, Moscow, Russia, September 2007
QSAR 2006, Lyon, France, May 2006
Analysis of DSSTox Master file vs DPI_SMR, Private Communication, March, 2006
International Conference on Environmental Mutagens, San Francisco, CA, Sept. 3-8, 2005
ADMET1 Conference, San Diego, CA, Feb 11-13, 2004
US EPA Research-in-Progress Seminar (20Nov03)
ADMET1 Conference, San Diego, CA, Feb 11-13, 2004
TMM Invited Review Publication - 2008
CODDD Invited Review Publication - 2006
QSAR Modeling Society Newsletter, Issue 15, Oct 2004
Biotechniques:PreClinica Commentary
In: QSARs of Mutagens and Carcinogens, CRC Press, Ed. R. Benigni
CODDD Invited Review Publication
Original DSSTox Publication in Mutation Research
Searching DSSTox SDF Files in PubChem
Current postings of DSSTox data files in PubChem
PubChem collaboration with DSSTox
PubChem modifications of DSSTox file content
Access DSSTox chemical substance records in PubChem
PubChem Bioassay Search
Locating DSSTox records by PubChem structure-search
More Information on PubChem
Standard Chemical Field Definition Table
STRUCTURE
DSSTox_RID
DSSTox_CID
DSSTox_Generic_SID
DSSTox_FileID
STRUCTURE_Formula
STRUCTURE_MolecularWeight
STRUCTURE_ChemicalType
STRUCTURE_TestedForm_DefinedOrganic
STRUCTURE_Shown
TestSubstance_ChemicalName
TestSubstance_CASRN
TestSubstance_Description
ChemicalNote
STRUCTURE_ChemicalName_IUPAC
STRUCTURE_SMILES
STRUCTURE_Parent_SMILES
STRUCTURE_InChI
STRUCTURE_InChIKey
Substance_modify_yyyymmd
Help identify new DSSTox database candidates
Become a DSSTox Source
Volunteer to be a DSSTox database reviewer
Donate scripts or tools
Help publicize the DSSTox effort
Feedback & ideas
SDF Download Page Template
Log File Template
Field Definition File Template
Sample SDF Download Page File
Sample Log File
Sample Field Definition File
Sample DSSTox SDF Data File
Sample Structures Data File
Sample NoStructures (MS Excel) Data File
CEBSSI: NIEHS Chemical Effects in Biological Systems Structure-Index File
ECODEM: DEMETRA Pesticide Eco-Toxicity Database
EPADWC: EPA Regulated Drinking Water Contaminant List Structure-Index File
EPAPAI: EPA Pesticide Active Ingredients Structure-Index File
EPAPOI: EPA Pesticide Other Ingredients Structure-Index File
IMMTOX: Immunotoxicology Database
NCTRAR: FDA’s National Center for Toxicological Research Androgen Receptor Database
NTPGTZ National Toxicology Program - Gene-Tox Database