Wikipedia:WikiProject Chemicals/Data

• [http://webbook.nist.gov/chemistry/ NIST Chemistry WebBook]

[http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng SDBS]: NMR, IR, Raman, MS, from a Japanese govt. institute, in English.

• [http://toxnet.nlm.nih.gov/ ToxNet (NIH)]
• [http://ull.chemistry.uakron.edu/erd/ The Chemical Database (University of Akron)]

• [http://www.the-innovation-group.com/chemprofile.htm Chemical Profiles (The Innovation Group)]
• [http://www.imagewave.com/services.asp Chemical Information from ImageWave]

Chemistry resources is a collection of links and references that are useful for chemistry-related work. This includes free online chemical databases, publications, patents, computer programs, and various tools.

• [http://www.bioscreening.com/index/search.php Organic Compounds Database] Free compound search by structure
• [http://www.exchemistry.com/chemicals-catalog.html Chemical catalog] Compounds, analytical data
• [http://www.chmoogle.com/ Chmoogle] The free chemistry search engine
• [http://pubchem.ncbi.nlm.nih.gov/search/ PubChem] Compound, substance, and bioactivity data
• [http://cactvs.cit.nih.gov/ncidb2/ NCI Database] Compound, substance, and bioactivity data, advanced search panel
• [http://webbook.nist.gov/chemistry/ NIST Chemistry WebBook] Compound data and spectra
• [http://www.aurorafinechemicals.com/chemicals-catalog.html Chemical catalogue] Compounds search engine
• [http://chemfinder.cambridgesoft.com/ Chemfinder] Compound data (cookie-based accession limit)
• [http://www.aist.go.jp/RIODB/SDBS/cgi-bin/direct_frame_top.cgi?lang=eng SDBS] Spectra (UV/Vis, IR, NMR)
• [http://www.chem.wisc.edu/areas/reich/pkatable/ Bordwell pKa Table] pK_a values in DMSO
• [http://www.orgsyn.org/ Organic Synthesis] Selected and commented reactions
• [http://www.webreactions.net/search.html WebReactions] Search for reactions
• [http://sis.nlm.nih.gov/ Specialized Information Services (SIS) Division] of the [http://www.nlm.nih.gov/ National Library of Medicine (NLM))]
• [http://chem2.sis.nlm.nih.gov/chemidplus/chemidlite.jsp ChemIDplus Lite]
• [http://chem.sis.nlm.nih.gov/chemidplus/ ChemIDplus Advanced]
• [http://www.ebi.ac.uk/chebi/ ChEBI] - Chemical Entities of Biological Interest
• [http://www.ebi.ac.uk/msd-srv/msdchem/ MSDChem (Ligand Chemistry)] - Ligands, small molecules and monomers from [http://www.wwpdb.org/ PDB] entries
• [http://www.dechema.de/detherm.html http://www.dechema.de/detherm.html]
• [http://chem-file.sourceforge.net Chemical Structures Database] - 3D Structures of organic molecules with physical properties. This database is released under the BSD license.
• [http://www.chemsuppliers.org/ R&D Chemicals] - Free compound search by chemical name, CAS Number, structure and substructure

See also: PubChem, Entrez, PubMed,GenBank, Chemical database, CAS Registry Number, List of inorganic compounds, List of organic compounds, List of biomolecules, List of minerals, Inorganic compounds by element, Dictionary of chemical formulas, PubMed,DOI, Patent, EPO, USPTO;

• [http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed PubMed] Abstract database
• [http://www.scirus.com scirus] scientific search engine
• [http://ep.espacenet.com/search97cgi/s97_cgi.exe?Action=FormGen&Template=ep/en/advanced.hts esp@cenet] Patents
• [http://www.uspto.gov/patft/index.html USPTO] Patents
• [http://www.doi.org/ DOI] Resolve digital object identifiers (DOI)
• [http://chemport.ipe.ac.cn/ListPageE/ChemicalDB.shtml Chemical Databases]

• [http://www.abc.chemistry.bsu.by/current/fulltext.htm Directory of Free Full-Text Journals in Chemistry]

• [http://www.vcclab.org/lab/alogps/ VCCLAB] partition coefficient log P, solubility, data format conversion, molecular descriptors
• [http://pubchem.ncbi.nlm.nih.gov/edit/index.html PubChem online molecule editor] that supports SMILES/SMARTS, InChI, and all common chemical file formats
• [http://www.daylight.com/daycgi/depict Daylight Depict] SMILES to image converter
• [http://cactus.nci.nih.gov/services/gifcreator/ CACTVS at NCI] Structure to image converter
• [http://www.molinspiration.com/cgi-bin/properties Molinspiration] Calculation of molecular descriptors and bioactivity score
• [http://www.webqc.org/balance.php Balance] Chemical equation balancer
• [http://www.webqc.org/mmcalc.php MMCalc] Molar mass and elemental composition calculator
• [https://www.organic-chemistry.org/prog/peo/ Osiris Property Explorer - Calculation of drug-relevant properties]

Institution:

• [http://ecosse.org/ The Edinburgh Collection of Open Software for Simulation and Education]

Tools:

• [http://ecosse.org/chemeng/index.html WWW Chemical Engineer's Toolkit]

Properties:

• [http://ecosse.org/chemeng/typewriter.html The Molecular Typewriter]
• [http://ecosse.org/chemeng/databank.html Pure Component Databank]
• [http://ecosse.org/chemeng/water.html Water Vapour Pressure Calculator]
• [http://ecosse.org/chemeng/vpres.html Improved Vapour Pressure and Boiling Point Calculator]
• [http://ecosse.org/chemeng/bpd4.html Simple IDEAL Boiling Point Diagram Calculator]
• [http://www.chemeng.ed.ac.uk/people/jack/Java/javascript/lle/lle3.html Approximate LLE calculations]
• [http://ecosse.org/chemeng/binary_vlle.html Simplified Binary VLLE Calculator]
• [http://www.chemeng.ed.ac.uk/people/jack/Java/javascript/vle/nonideal/nonideal_b.html Binary Nonideal VLE Calculator]
• [http://www.chemeng.ed.ac.uk/people/jack/Java/javascript/vle/vle7.html Simple IDEAL VLE Calculator]
• [http://ecosse.org/chemeng/non_ideal_xy.html Non-Ideal x-y Diagrams]
• [http://eweb.chemeng.ed.ac.uk/chem_eng/azeotrope_bank.html Azeotrope Databank]
• [http://www.chemeng.ed.ac.uk/people/jack/azeotrope/hetero.html Heterogeneous Azeotropes]

Operations:

• [http://www.chemeng.ed.ac.uk/people/jack/Java/javascript/vle/fung4.html Simple IDEAL Shortcut Distillation Procedures]
• [http://www.chemeng.ed.ac.uk/people/jack/Java/javascript/vle/fung2.html Simple IDEAL BINARY Shortcut Distillation Procedures]
• [http://www.chemeng.ed.ac.uk/people/jack/distillation/binary/binary.html Distillation]
• [http://www.chemeng.ed.ac.uk/people/jack/distillation/ternary/tern.html Ternary Distillation A]
• [http://www.chemeng.ed.ac.uk/people/jack/distillation/ternary/tern1.html Ternary Distillation B]

See also: SMILES, InChI, Molecule editor;

• [http://www.acdlabs.com/iupac/nomenclature/ IUPAC nomenclature]

See also: IUPAC, IUPAC nomenclature , List of alchemical substances, Wikipedia naming convention;

• [http://www.webelements.com// WebElements] Periodic table

See also: Periodic table, List of elements, sortable by name, symbol, atomic number;

• [http://www.chemdbsoft.com/ ChemDBsoft] Structure drawing and storage
• [http://openbabel.sourceforge.net/ OpenBabel] File format interconversion
• [http://www.molinspiration.com/jme/index.html JME molecule editor] Molecule editor applet
• [http://www.acdlabs.com/download/chemsk.html ACD/ChemSketch] freeware
• [http://www.chemaxon.com/ ChemAxon] Molecule editor applet and 2D/3D viewer (Marvin), database and complete cheminformatics toolkit (JChem) with API
• [http://jmol.sourceforge.net Jmol] molecule viewer for SMILES
• [http://www.redbrick.dcu.ie/~noel/linux4chemistry/ Linux4Chemistry] An extensive list of open source, freeware and commercial chemistry programs for Linux.

See also: SMILES, InChI, Molecule editor;

• [http://hazmat.dot.gov/pubs/erg2004/gydebook.htm Emergency Response Guidebook]

• [http://www.msdsdirectory.com/ MSDS Directory]
• [http://www.chemexper.com Chemexper search]
• [http://www.ilpi.com/msds/ Where to find MSDS on the Internet (very extensive)]
• [http://www.msdssearch.com/ www.msdssearch.com]
• [http://siri.org/msds/index.php SIRI MSDS index]
• [http://msds.ehs.cornell.edu/msdssrch.asp Cornell University MSDS index]
• [http://www.nexreg.com/en/faq/msds/msds_authoring.php MSDS Authoring FAQ (Nexreg Compliance)]
• [http://www.msdswriter.com/learn_writer.cfm MSDS FAQ (MSDSWriter)]
• [http://www.sigmaaldrich.com/Help_Pages/Help_Welcome/Product_Search/Risk___Safety_Statements.html#Risk%20Phrases Sigma-Aldrich Risk and Safety Statements]

• [http://d.umn.edu/environmental-health-safety-office/safety/lab-safety Reference catalog]

See also: Hazardous material, Materials, NSC number, UN number, EINECS number, RTECS, Material safety data sheet, Risk and Safety Statements, List of R-phrases, List of S-phrases;

• Portal:Chemistry Wikipedia chemistry portal

• [http://chemport.ipe.ac.cn/ListPageE/ChemicalDB.shtml CHIN list of chemical databases]
• [http://cactvs.cit.nih.gov/ NIH list of resources]
• [http://ecb.jrc.it/esis/ ESIS (European chemical Substances Information System)]
• [http://mrj.moonfruit.com Chemistry at Sutton College]
• [http://www.d.umn.edu/~penrici/ce/ce.html Chemical Engineering Resources]
• [http://www.d.umn.edu/~penrici/safety/2safety.html ENVIRONMENTAL HEALTH & SAFETY RESOURCES]

:Category:Chemistry

:Category:Free software websites

:Category:Data management