Tmic
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Database of hazardous chemicals.

ContaminantDB Fields

Version Version of ContaminantDB
Creation Date Date the ContaminantDBCard entry was created
Update Date Date the ContaminantDBCard was last updated
Title/ContaminantDB ID Primary accession number consisting of a 4 character prefix (CHEM) and a 6 number suffix.
Common Name Standard name of contaminant
Compound Type The category of the contaminant
Description Description of the contaminant describing its composition and/or preparation
Synonyms Alternate names of the contaminant
Chemical IUPAC Name IUPAC or standard chemical name for the contaminant
Chemical Formula Chemical formula describing atomic or elemental composition
Chemical Structure Image of the contaminant structure
INCHI ID IUPAC approved InCHI identifier
CAS Registry Number Chemical Abstract Service identification number
PubChem ID NCBI's PubChem database identification number (if molecule is in PubChem)
KEGG The Kyoto Encyclopedia of Genes and Genomes identification number for the contaminant
UniProt ID The UniProt identification number for the protein contaminant
OMIM ID The Online Mendelian Inheritance in Man identification number for the contaminant
ChEBI ID The Chemical Entities of Biological Interest identification number for the contaminant
BioCyc ID The BioCyc identification number for the contaminant
SuperToxic ID The SuperToxic identification number for the contaminant
CTD ID The Comparative Toxicogenomics Database identification number for the contaminant
Stitch ID The Search Tool for Interactions of Chemicals identification number for the contaminant
DrugBank ID The DrugBank identification number for the contaminant
PDB ID The Protein Data Bank identification number for the contaminant
ACToR ID The Aggregated Computational Toxicology Resource identification number for the contaminant
Wikipedia Link Hyperlink to Wikipedia's encyclopedic entry for the Toxin
Average Molecular Weight Molecular weight in g/mol, determined from molecular formula
Monoisotopic Molecular Weight The sum of the masses of the atoms in a molecule using the unbound, ground-state, rest mass of the principle (most abundant) isotope for each element instead of the isotopic average mass.
Solubility water solubility in mg/mL using ALOGPS solubility predictor
LogP/Hydrophobicity Water/octanol partition coefficient determined using JChem logp predictor
MOL File Text version of contaminant structure in Mol file format
PDB File Image of contaminant's 3D structure in PDB format, calculated using JChem
SMILES Canonical SMILES string corresponding to contaminant structure
Appearance Outward or visible aspect of the contaminant
Melting Point Melting point (if solid) or boiling point (if liquid) in degrees Celsius
Route of Exposure Description of how the contaminant enters the human body
Mechanism of Toxicity Description of how the contaminant works or what it binds to at a molecular level
Metabolism The biotransformation of the contaminant after it enters the body
Toxicity Values Experimental toxicity values of the contaminant. Usually LD50 or LC50 values
Lethal Dose The dose that would cause death in a human being
Carcinogenicity The level to which the contaminant is invovled in the promotion of cancer or in the increase of its propagation. The scale displayed is the IARC Classification.
Uses/Sources Description of how humans commonly encounter the contaminant - how the contaminant is used or in what products they are found
Minimum Risk Level An estimate of the daily human exposure to a hazardous substance that is likely to be without appreciable risk of adverse noncancer health effects over a specified duration of exposure
Health Effects The long term physiological deficiencies, damage or problems caused by the contaminant
Symptoms The immediate and short term physiological effects of the contaminant
Treatment Possible care provided to improve symptoms and health effects caused by the contaminant (especially medical procedures or applications that are intended to relieve illness or injury)
General References References for the information retrieved for the contaminant. Journal articles are hyperlinked to PubMed.
Targets Substances that the contaminant chemically binds to