Downloaded from the CompTox database on October 2022. https://comptox.epa.gov/dashboard/. Additional columns were added based on the information from the "INVITRODB_V3_5_LEVEL5" data.
Value
data frame with the following columns:
| Column | Description |
| DSSTox_Substance_Id | DSSTox_Substance_Id |
| Substance_Name | Commen chemical name |
| Structure_MolWt | Molecular weight |
| DTXCID | DTXCID |
| Substance_CASRN | CASRN |
| INCHIKEY | INCHIKEY |
| SMILES | SMILES |
| Total_tested | Total number of ToxCast assays tested |
| Active | Number of ToxCast assays flagged as active |
| min_concentration | Minimum concentration tested in ToxCast (ug/L) |
| max_concentration | Maximum concentration tested in ToxCast (ug/L) |
data frame with columns: "Substance_Name","Substance_CASRN", "Structure_MolWt"
Examples
head(tox_chemicals)
#> # A tibble: 6 × 11
#> DSSTox_Substance_Id Substance_Name Structure_MolWt DTXCID Substance_CASRN
#> <chr> <chr> <dbl> <chr> <chr>
#> 1 DTXSID2021731 Methanol 32.0 DTXCID801… 67-56-1
#> 2 DTXSID7020009 Acetonitrile 41.1 DTXCID909 75-05-8
#> 3 DTXSID2020630 Sodium fluoride 42.0 DTXCID206… 7681-49-4
#> 4 DTXSID9034490 Cyanamide 42.0 DTXCID701… 420-04-2
#> 5 DTXSID5039224 Acetaldehyde 44.1 DTXCID202 75-07-0
#> 6 DTXSID8025337 Formamide 45.0 DTXCID805… 75-12-7
#> # ℹ 6 more variables: INCHIKEY <chr>, SMILES <chr>, Total_tested <int>,
#> # Active <int>, min_concentration <dbl>, max_concentration <dbl>