Structure Data (SDF) Files

An alphabetical listing of DSSTox Structure Data Files currently offered for download in SDF Format is provided below. Each of the NAMEID titles listed is linked to its main informational DSSTox SDF Download Page. Files are listed with version number, total # records, date stamp, expanded title and short description.

See External SDF Data Files below for a listing of SDF download pages hosted on this website that do not adhere to strict DSSTox formatting, content or review. See Other Public Databases for additional links to public structure data files offered for download on other websites.

See also Additional Information & Resources following this table.

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NAMEID	version #records date	Expanded DSSTox SDF File Title & Description
ARYEXP	v1a 887 21Oct2008	ARYEXP: European Bioinformatics Institute (EBI) ArrayExpress Repository for Gene Expression Experiments Structure-Index Locator File: Index of chemical exposure-related experiments in ArrayExpress Repository with links to Experimental Accession numbers associated with each substance (data extracted 20Sept2008). Auxiliary data file (ARYEXP_Aux) indexed by chemical-experiment pair, includes 44 additional data fields.
CPDBAS	v5c 1547 29Apr2008	Carcinogenic Potency Database Summary Tables - All Species Database & Structure-Index Locator File: Tumor target site incidence, TD50 potencies, summary activity calls for rat, mouse, hamster, dog, and/or non-human primate; data reviewed and compiled from literature and NTP studies.
DBPCAN	v4b 209 15Feb2008	EPA Water Disinfection By-Products with Carcinogenicity Estimates Database: Carcinogenicity estimates (high, moderate, low concern) by EPA experts using a mechanism-based analog SAR approach on a set of 209 water disinfection by-products, mostly small halogenated organics.
EPAFHM	v4b 617 15Feb2008	EPA Fathead Minnow Acute Toxicity Database: Acute toxicities of 617 chemicals tested in common assay, with mode-of-action assessments and confirmatory measures.
FDAMDD	v3b 1216 15Feb2008	FDA Center for Drug Evaluation & Research - Maximum (Recommended) Daily Dose Database: Maximum (recommended) daily dose (MRDD) values for 1216 pharmaceuticals in mg/kg-body weight (bw)/day, converted to mmol and normalized to dataset; MRDD values extracted from public literature sources.
GEOGSE	v1a 1014 23Oct2008	National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) Series Experiments Structure-Index Locator File: Index of chemical exposure-related experiments of GEO Series Repository with links to Series Accession numbers associated with each substance (data extracted 20Sept2008). Auxiliary data file (GEOGSE_Aux) indexed by chemical-experiment pair, includes 18 additional data fields.
HPVCSI	v2c 3548 15Feb2008	EPA High Production Volume Challenge Program Structure-Index File: Compiled structures for three chemical lists provided on EPA HPV Challenge Program website; each record includes reference index to dated list.
HPVISD	v1b 1006 15Feb2008	EPA High Production Volume Information System (HPV-IS) Data Structure-Index Locator File: Compiled structures for the chemical inventory of the on-line EPA HPV-IS with chemical-specific URLs linking to HPV-IS data pages containing chemical properties, fate properties and toxicity data.
IRISTR	v1b 544 15Feb2008	EPA Integrated Risk Information System (IRIS) Toxicity Review Database & Structure-Index Locator File: Compiled structures for EPA IRIS website with chemical-specific URLs linking to risk assessment summary data pages for 544 chemical substances.
NCTRER	v4b 232 15Feb2008	FDA National Center for Toxicological Research (NCTR) - Estrogen Receptor Binding Database: Estrogen receptor relative binding affinities tested in a common in vitro assay for 232 chemicals, listed with chemical class-based structure-activity features.
NTPBSI	v4a 2315 15Sep2008	National Toxicology Program (NTP) On-line Chemical Bioassay Database Structure-Index Locator File: Compiled structures for the NTP On-line Database with chemical-specific URLs linking to NTP study summary pages; file includes fields for each of 4 main bioassay study areas with indicator values specifying presence or absence of study data for the chemical substance record.
NTPHTS	v2b 1408 15Feb2008	National Toxicology Program (NTP) High-Throughput Screening Project Structure-Index File: Compiled structures for set of 1408 NTP chemical substances provided to the NIH Chemical Genomics Center (NCGC) for HTS bioassay testing and to PubChem (NCGC PubChem_CIDs and PubChem_SIDs included in NTPHTS_v2a file); NCGC HTS bioassay data are deposited into PubChem by the NCGC Source and can be retrieved with these PubChem CID and SID lists.
TOXCST	v2c 320 29Apr2008	Research Chemical Inventory for EPA's ToxCast TM Program Structure-Index File: Compiled structures for 320 chemical substances that are candidates for Phase I High-Throughput screening (HTS) within the EPA ToxCastTM program.

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NAMEID	version #records date	External (non-DSSTox) SDF Data File Title & Description
ISSCAN	v3a 1153 19Sep2008	ISSCAN: Istituto Superiore di Sanita, “CHEMICAL CARCINOGENS: STRUCTURES AND EXPERIMENTAL DATA” : Summary carcinogenic activity calls for Rat and Mouse, Male and Female; data reviewed and compiled from the CPDB and NTP studies for use in Structure-Activity Modeling. Data with available NTP studies are assigned an NTP evidence category (clear, some, equivocal, none).

Additional Information & Resources:

See Recent Additions for a listing of the most recently published DSSTox SD Files and new additions to this web site.

See Work in Progress for further information on DSSTox Structure-Data Files currently under development. Upon publication, new DSSTox databases will be added to the listing below.

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Structure Data (SDF) Files

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