chem_wiki

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

datasets

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>].

Irucka Embry

chem.databases

Collection of 3 Chemical Databases from Public Sources

chem_wiki function

A data.table data frame with 19,239 rows and 9 variables:<dl>
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</dl>

Format

CompTox Chemicals Dashboard From Wikipedia — chem_wiki

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

</dl>

chem_wiki: CompTox Chemicals Dashboard From Wikipedia

Description

Usage

Arguments

Format