News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) 2-(4-Chlorophenoxy)-2-methylpropanoic acid
Clofibric acid
2-(p-Chlorophenoxy)isobutyric acid
2-(4-chloranylphenoxy)-2-methyl-propanoic acid
Clofibric acid

Database Records for 2-(4-Chlorophenoxy)-2-methylpropanoic acid

Standard InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

Primary compound name: 2-(4-Chlorophenoxy)-2-methylpropanoic acid expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

Maybridge_Ro3_Fragment_07_G09
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

EA020401 EA020403 EA020404 EA020409 EA020411 EA020413 EA020451 EA020452 EA020453 EA020454 EA020455 EA020456 EA020457 EA020458 EA020459 EA020460 EA020461 EA020462 EA020463 JP004095 SM854751
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000004666 BMOD0000010234 BMOD0000012416 BMOD0000015707 BMOD0000016674 BMOD0000018034 BMOD0000018214 BMOD0000018518 BMOD0000019511 BMOD0000019584 BMOD0000019722 BMOD0000020056 BMOD0000020900 BMOD0000022519 BMOD0000022713 BMOD0000022858 BMOD0000023667 BMOD0000024104 BMOD0000024191 BMOD0000024413 BMOD0000024421 BMOD0000024723 BMOD0000032867