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| General Listing |
Title of Listing: | | Electronic Structure Database of Industrial Chemicals |
Category: | | Databases |
Subcategory: | | Other Government, All Listings |
Date: | | |
Document #: | | |
Web Site: | | http://www.epa.gov/docs/nescweb0/SCS/chem/index.html |
Email: | | |
Abstract: | |
This free online database has been developed by the National Environmental Supercomputing Center, and consists of structures and electronic properties for approximately 600 compounds for which aquatic toxicity values and toxicodynamic responses have been experimentally determined.
The following data is included in chemical descriptions: chemical name, CAS, SMILES String, molecular formula, molecular weight, picture of the molecule, total energy (Hartrees), point group, nuclear nuclear energy (Hartrees), electron nuclear energy (Hartrees), kinetic energy (Hartrees), dipole moment (Debyes), homo, and lumo.
How To Access The Data
The database is not completely available as of early 1998. A sample set of chemicals can be accessed using the Web site address below. The database can be searched by CAS #, chemical formula, chemical name, or SMILES string.
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Topics
Aquatic Toxicology, Chemical Profiles/MSDSs
Additional Topics/Tags/Keywords
Free Online, Industrial Chemicals, Electronic Structure, Aquatic Toxicity
Organization: | | National Environmental Supercomputing Center |
Address: | | Lockheed Martin Services Group, Inc.
135 Washington Avenue | Phone: | Description | Number |
City: | | Bay City | | Primary | (517) 894-7600 |
State/Province/Territory: | | MI | 2. | | |
Zip/Postal Code: | | 48708 | 3. | | |
Country: | | United States | 4. | Fax: | |
Branch Locations: | |
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