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ContaminantDB Card Documentation
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 |