CompTox linkage & properties

CompTox data come from the CompTox Chemicals Dashboard and are linked via dtx_id. The plots below focus on linked records and common predicted / measured properties.

Linked records

118931

from 143920 CompTox rows

Linkage rate

compounds with a CompTox link

Distinct CompTox IDs used

118931

unique dtx_id referenced

Linkage to CompTox

Share of compounds with a valid CompTox link.

Field completeness in linked CompTox rows

Percent of linked records with a non-empty value.

Monoisotopic mass distribution

Histogram of monoisotopic mass (linked records).

Solubility spread by QC level

IQR by quality control level (linked records).

Solubility vs mass (latest linked sample)

Sample ordered by most recent fetch time.

Test vs OPERA solubility (latest linked sample)

Agreement between measured/test and OPERA predictions.

Boiling point (OPERA prediction)

Histogram of predicted boiling point (°C).

Biodegradation half-life

Distribution (log scale buckets in days).

OW partition (logP)

Histogram of predicted logP.

Stereochemistry & isotopes

Counts across linked records.