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/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 Phthalic-acid-diethyl-ester
Diethyl-phthalate
Diethyl phthalate
Diethyl benzene-1,2-dicarboxylate
Diethyl-phthalate

Database Records for Phthalic-acid-diethyl-ester

Standard InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

Primary compound name: Phthalic-acid-diethyl-ester 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

bmse000846
CAMP Entries

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

EQ367201 EQ367202 EQ367203 EQ367204 EQ367205 EQ367206 EQ367207 EQ367208 EQ367209 EQ367251 EQ367252 EQ367253 EQ367254 EQ367255 EQ367256 EQ367257 EQ367258 JP001751 JP001752 JP003305 JP005812 JP006126 JP008512 SM835301
BMOD Entries

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

BMOD0000000792 BMOD0000007956 BMOD0000012471 BMOD0000015929 BMOD0000015952 BMOD0000016206 BMOD0000016684 BMOD0000016914 BMOD0000017414 BMOD0000017545 BMOD0000018407 BMOD0000018735 BMOD0000018978 BMOD0000019432 BMOD0000020156 BMOD0000020858 BMOD0000021923 BMOD0000022152 BMOD0000022503 BMOD0000024934 BMOD0000026884 BMOD0000027712 BMOD0000029692 BMOD0000031715 BMOD0000031997 BMOD0000034093 BMOD0000176107 BMOD0000380854