• Intelligence Networking

    Everyone can upload their own compound data making it possible to share information and communicate with the public.

  • Most Comprehensive Database

    Billions of data sets on over 100 million chemical compounds. Search quickly by chemical name or structure to find the data you need.

  • Various Properties

    Extensive database providing thermo-physico-chemical, toxicity, spectra and quantum data.

Properties & Information Available

  • Compound Information

    Compound Information provides basic information
    such as structure, formula, name and various structure

    Compound Information Covered:

    • 2D Structure Image
    • Molecular Formula
    • SMILES
    • IUPAC Name
    • Molecular Weight
    • (Standard) InChI
  • BioActivity

    Biological activity is the effect of a chemical compound
    on living organisms.

    Bioactivity Covered:

    • Lethal Dose
    • Lethal Concentration
    • Effective Dose
    • Effective Concentration
    • Concentration of Activity
    • Growth Concentration
  • Analysis

    Analysis information is based on quantum mechanics
    providing fundamental scientific information
    of a chemical compound.

    Analysis Information Covered:

    • 3D Optimized Geometry
    • Bond Length, Bond Angle, Dihedral Angle
    • Molecular Vibrations
    • Molecular Orbitals (including HOMO, LUMO)
  • Physico-Chemical Property

    Physico-chemical properties have constant, T-dependent and
    miscellaneous properties.

    A constant property is invariant with temperature, a T-dependent property is correlated as a function of
    temperature, and a miscellaneous property is some additional information.

    Temperature Dependent Properties Covered:

    • Acentric Factor
    • Ionization Potential
    • Heat Capacity
    • Dipole Moment
    • Electron Affinity
    • Heat of Vaporization
    • Heat of Formation
    • Polarizability
    • Density
    • Heat of Fusion
    • Parachor
    • Thermal Conductivity
    • Heat of Combustion
    • Liquid Molar Volume
    • Vapor Pressure
    • Gibbs Free Energy
    • Refractive Index
    • Viscosity
    • Entropy
    • Solubility Parameter
    • Surface Tension
    • Melting Point
    • Magnetic Susceptibility
    • Second Virial Coefficient
    • Normal Boiling Point
    • Radius of Gyration
    • Appearance
    • Critical Properties
    • van der Waals Area & Volume
    • Odor
    • Flash Point
    • Stability
    • Flammability Limit
    • logP
    • Safety
    • Autoignition Temperature
    • logS
    • Phase (State of Matter)
  • Toxicity

    Toxicity is the degree to which a substance can harm
    a cell or organism.

    Toxicity Covered:

    • Irritation/Corrosion
    • Carcinogenicity
    • Genetic Toxicity
    • Sensitization
    • Mutagenicity
    • Bioaccumulation
    • Acute Toxicity
    • Degradation
  • Manufacturer

    Manufacturer information lists the chemical vendors
    that sell the compound.

    Manufacturer Information Covered:

    • Manufacturer / Supplier Name
    • Information of Company or Products
    • Website of Vendor or Catalog
  • Drug Related Property

    Drug information is useful for the tasks related to
    pharmaceutical development.

    Drug Information Covered:

    • Lipinski's Rule of Five
    • Drug-likeness Index
    • Activity Score
  • Spectra

    Spectra information is useful in chemical analysis.

    Spectra Information Covered:

    • NMR (Nuclear Magnetic Resonance)
    • MS (Mass)
    • ESR (Electron Spin Resonance)
    • Raman
    • VCD (Vibrational Circular Dichroism)
    • IR (Infrared)
    • UV/VIS (Ultraviolet/Visible)