Retrieve CASRN for PubChem CIDs

This function retrieves the CASRN for a given set of PubChem Compound Identifiers (CID). It queries PubChem through the webchem package and extracts the CASRN from the depositor-supplied synonyms.

Usage

extr_casrn_from_cid(pubchem_ids, verbose = TRUE)

Arguments

pubchem_ids

A numeric vector of PubChem CIDs. These are unique identifiers for chemical compounds in the PubChem database.

verbose

A logical value indicating whether to print detailed messages. Default is TRUE.

Value

A data frame containing the CID, CASRN, and IUPAC name of the compound. The returned data frame includes three columns:

CID

The PubChem Compound Identifier.

casrn

The corresponding CASRN of the compound.

iupac_name

The IUPAC name of the compound.

query

The pubchem_id queried.

See also

PubChem

Examples

# \donttest{
# Example with formaldehyde and aflatoxin
cids <- c(712, 14434) # CID for formaldehyde and aflatoxin B1
extr_casrn_from_cid(cids)
#> ℹ Checking Internet Connection...
#> ℹ Internet connection OK...
#> ℹ Querying pubchem_ids.
#> # A tibble: 231 × 6
#>    cid   iupac_name   casrn            source_name source_id query
#>    <chr> <chr>        <chr>            <chr>       <chr>     <chr>
#>  1 712   Formaldehyde formaldehyde     PubChem     PubChem   712  
#>  2 712   Formaldehyde formalin         PubChem     PubChem   712  
#>  3 712   Formaldehyde methanal         PubChem     PubChem   712  
#>  4 712   Formaldehyde Paraformaldehyde PubChem     PubChem   712  
#>  5 712   Formaldehyde 50-00-0          PubChem     PubChem   712  
#>  6 712   Formaldehyde formol           PubChem     PubChem   712  
#>  7 712   Formaldehyde Oxomethane       PubChem     PubChem   712  
#>  8 712   Formaldehyde Paraform         PubChem     PubChem   712  
#>  9 712   Formaldehyde Methylene oxide  PubChem     PubChem   712  
#> 10 712   Formaldehyde Formic aldehyde  PubChem     PubChem   712  
#> # ℹ 221 more rows
# }