| 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 |
