Package 'chem.databases'

Title: Collection of 3 Chemical Databases from Public Sources
Description: Contains the Multi-Species Acute Toxicity Database (CAS & SMILES columns only) [United States (US) Department of Health and Human Services (DHHS) National Institutes of Health (NIH) National Cancer Institute (NCI), "Multi-Species Acute Toxicity Database", <https://cactus.nci.nih.gov/download/acute-toxicity-db/>] combined with the Toxic Substances Control Act (TSCA) Inventory [United States Environmental Protection Agency (US EPA), "Toxic Substances Control Act (TSCA) Chemical Substance Inventory", <https://www.epa.gov/tsca-inventory/how-access-tsca-inventory} and <https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/169>] and the Agency for Toxic Substances and Disease Registry (ATSDR) Database [United States (US) Department of Health and Human Services (DHHS) Centers for Disease Control and Prevention (CDC)/Agency for Toxic Substances and Disease Registry (ATSDR), "Agency for Toxic Substances and Disease Registry (ATSDR) Database", <https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/105>] in 2 data sets. One data set has a focus on the latter 2 databases and one data set focuses on the former database. Also contains the collection of chemical data from Wikipedia compiled in the US EPA CompTox Chemicals Dashboard [United States Environmental Protection Agency (US EPA) / Wikimedia Foundation, Inc. "CompTox Chemicals Dashboard v2.2.1", <https://comptox.epa.gov/dashboard/chemical-lists/WIKIPEDIA>].
Authors: Irucka Embry [aut, cre]
Maintainer: Irucka Embry <[email protected]>
License: CC0
Version: 1.0.0
Built: 2025-02-13 03:41:21 UTC
Source: https://github.com/cran/chem.databases

Help Index

Collection of ATSDR, NCI, and TSCA Chemical Databases Combined Focused on ATSDR and TSCA Data

Description

A table containing chemical data from 3 US federal agencies.

Usage

atsdr_tsca_ld50_a

Format

A data.table data frame with 69,557 rows and 4 variables:

itemCASChemical Abstracts Service (CAS) Registry Number itemSubstance NamePreferred Chemical Substance Name itemRegistry NameRegistry Chemical Name itemSMILESSimplified Molecular-Input Line-Entry System (SMILES) Chemical Structural Notation

Source

  1. United States (US) Department of Health and Human Services (DHHS) Centers for Disease Control and Prevention (CDC)/Agency for Toxic Substances and Disease Registry (ATSDR), "Agency for Toxic Substances and Disease Registry (ATSDR) Database", https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/105.

  2. United States (US) Department of Health and Human Services (DHHS) National Institutes of Health (NIH) National Cancer Institute (NCI), "Multi-Species Acute Toxicity Database", https://cactus.nci.nih.gov/download/acute-toxicity-db/.

  3. United States Environmental Protection Agency (US EPA), "Toxic Substances Control Act (TSCA) Chemical Substance Inventory", https://www.epa.gov/tsca-inventory/how-access-tsca-inventory and https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/169.

Collection of ATSDR, NCI, and TSCA Chemical Databases Combined Focused on NCI Data

Description

A table containing chemical data from 3 US federal agencies.

Usage

atsdr_tsca_ld50_b

Format

A data.table data frame with 80,081 rows and 4 variables:

itemCASChemical Abstracts Service (CAS) Registry Number itemSubstance NamePreferred Chemical Substance Name itemRegistry NameRegistry Chemical Name itemSMILESSimplified Molecular-Input Line-Entry System (SMILES) Chemical Structural Notation

Source

  1. United States (US) Department of Health and Human Services (DHHS) Centers for Disease Control and Prevention (CDC)/Agency for Toxic Substances and Disease Registry (ATSDR), "Agency for Toxic Substances and Disease Registry (ATSDR) Database", https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/105.

  2. United States (US) Department of Health and Human Services (DHHS) National Institutes of Health (NIH) National Cancer Institute (NCI), "Multi-Species Acute Toxicity Database", https://cactus.nci.nih.gov/download/acute-toxicity-db/.

  3. United States Environmental Protection Agency (US EPA), "Toxic Substances Control Act (TSCA) Chemical Substance Inventory", https://www.epa.gov/tsca-inventory/how-access-tsca-inventory and https://cdxapps.epa.gov/oms-substance-registry-services/substance-list-details/169.

CompTox Chemicals Dashboard From Wikipedia

Description

A table containing chemical data from the CompTox Chemicals Dashboard which is derived from various Wikipedia pages.

Usage

chem_wiki

Format

A data.table data frame with 19,239 rows and 9 variables:

itemCASChemical Abstracts Service (CAS) Registry Number itemSubstance NamePreferred Chemical Substance Name itemIUPAC NameIUPAC Chemical Name itemMolecular FormulaChemical Molecular Formula itemSMILESSimplified Molecular-Input Line-Entry System (SMILES) Chemical Structural Notation itemInChIInternational Chemical Identifier (InChI) Chemical Structural Notation itemInChIKeyHashed Version of the InChI itemAverage MassAverage Chemical Molecular Mass itemMonoisotopic MassSingle Chemical Isotope Mass

Source

United States Environmental Protection Agency (US EPA) / Wikimedia Foundation, Inc. "CompTox Chemicals Dashboard v2.2.1", https://comptox.epa.gov/dashboard/chemical-lists/WIKIPEDIA.