Services at ChemSpider

Welcome to the ChemSpider Services Page. On this page you will find a collection of services to provide prediction of appropriate molecular properties. The PhysChem properties prediction has been provided by Advanced Chemistry Development. While all generic services of SMILES and InChi generation have been provided by OpenBabel and IUPAC InChI Project.

Generic web services include:

  • Generation of a SMILES from a chemical structure
  • Generation of a chemical structure from a SMILES
  • Generation of an InChI from a chemical structure
  • Generation of a chemical structure from an InChI
  • Conversion between chemical data formats

MassSpec and Search web services include:

  • Search by molecular mass or elemental composition within ChemSpider or within particular data source(s)
  • Search by chemical identifier
  • Retrieving information about ChemSpider record(s)
  • Retrieving chemical structure thumbnail

ChemSpider Web API includes:

  • Search ChemSpider by structure or substructure
  • Search ChemSpider by chemical identifier
  • Search ChemSpider by molecular formula or molecular weight
  • Search ChemSpider by one of the predicted properties

Prediction services include access to the following:

Available on ACD/ChemSketch Properties Batch. Definitions are available online.

  • Molecular Weight
  • Molar Refractivity
  • Molar Volume
  • Parachor
  • Index of Refraction
  • Surface Tension
  • Density
  • Dielectric Constant (for hydrocarbons)
  • Polarizability
  • Monoisotopic, nominal mass, and average mass

Available using ACD/LogP Batch. Definitions are available online.

  • logP
  • BCF (Bioconcentration Factor)
  • Koc (Adsorption coefficient)
  • PSA (polar surface area)
  • FRB (freely rotatable bonds)
  • Number of H-bond donors
  • Number of H-bond acceptors.

Available using the ACD/Labs Online Naming Service via their Affiliate Program

 Predicted by ACD/Labs
  • Allows users to determine the chemical name for molecules containing no more than 50 atoms, and no more than 3 rings, with atoms from among only H, C, N, P, O, S, F, Cl, Br, I, Li, Na, and K.