caco2_cheminfo: Caco-2 Chemical Information Example Data set
In invitroTKstats: In Vitro Toxicokinetic Data Processing and Analysis Pipeline
caco2_cheminfo R Documentation
Caco-2 Chemical Information Example Data set
Description
The chemical ID mapping information from tandem mass spectrometry (MS/MS) measurements
of Caco-2 assay-specific data \insertCitehonda2025impactinvitroTKstats .
This data set contains 520 unique compounds/chemicals.
Usage
caco2_cheminfo
Format
A chemical info data.frame with 554 rows and 7 variables:
DTXSIDDSSTox Substance Identifier (CompTox Chemicals Dashboard)
PREFERRED_NAMEPreferred compound name from the CompTox Chemicals Dashboard (CCD)
CASRNCAS Registry Number of the test compound
MOLECULAR_FORMULAMolecular formula of the test compound
AVERAGE_MASSMolecular weight of the compound in daltons
QSAR_READY_SMILESSMILES (Simplified molecular-input line-entry system) chemical structure description.
test_articleCompound ID used in the laboratory
References
\insertRefhonda2025impactinvitroTKstats
invitroTKstats documentation built on Aug. 23, 2025, 9:08 a.m.
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| caco2_cheminfo | R Documentation |
Caco-2 Chemical Information Example Data set
Description
The chemical ID mapping information from tandem mass spectrometry (MS/MS) measurements of Caco-2 assay-specific data \insertCitehonda2025impactinvitroTKstats . This data set contains 520 unique compounds/chemicals.
Usage
caco2_cheminfo
Format
A chemical info data.frame with 554 rows and 7 variables:
DTXSIDDSSTox Substance Identifier (CompTox Chemicals Dashboard)
PREFERRED_NAMEPreferred compound name from the CompTox Chemicals Dashboard (CCD)
CASRNCAS Registry Number of the test compound
MOLECULAR_FORMULAMolecular formula of the test compound
AVERAGE_MASSMolecular weight of the compound in daltons
QSAR_READY_SMILESSMILES (Simplified molecular-input line-entry system) chemical structure description.
test_articleCompound ID used in the laboratory
References
\insertRefhonda2025impactinvitroTKstats
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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