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.
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.
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: 33 × 6
#> cid iupac_name casrn source_name source_id query
#> <chr> <chr> <chr> <chr> <chr> <chr>
#> 1 712 Formaldehyde 50-00-0 Australian Industrial Chemical… as_380 712
#> 2 712 Formaldehyde 50-00-0 CAMEO Chemicals 22034 712
#> 3 712 Formaldehyde 50-00-0 CAMEO Chemicals 769 712
#> 4 712 Formaldehyde 50-00-0 CAMEO Chemicals 17291 712
#> 5 712 Formaldehyde 50-00-0 CAS Common Chemistry 50-00-0 712
#> 6 712 Formaldehyde 30525-89-4 CAS Common Chemistry 30525-89… 712
#> 7 712 Formaldehyde 50-00-0 ChemIDplus 00000500… 712
#> 8 712 Formaldehyde 50-00-0 DHS Chemical Facility Anti-Ter… dhs_Form… 712
#> 9 712 Formaldehyde 50-00-0 DrugBank DB03843 712
#> 10 712 Formaldehyde 50-00-0 DTP/NCI NSC 2988… 712
#> # ℹ 23 more rows
# }