EcoDrugPlus


Synonyms	NSC-685588
Molecule Category	Free-form
UNII	5VJ6J3A960
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

NSC-685588

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	VEGGRTFDFMUBPD-ONEGZZNKSA-N
Smiles	Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(COC(=O)\C=C\C(=O)O)c3OC(=O)c12
InChI	InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+

InChI Key

VEGGRTFDFMUBPD-ONEGZZNKSA-N

Smiles

Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(COC(=O)\C=C\C(=O)O)c3OC(=O)c12

InChI

InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+

Property Name	Value
Molecular Formula	C22H16O12
Molecular Weight	472.36
AlogP	2.89
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	193.95
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C22H16O12

Molecular Weight

472.36

AlogP

2.89

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

193.95

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL366861
FDA SRS	5VJ6J3A960
SureChEMBL	SCHEMBL717507

Resources

Reference

ChEMBL

CHEMBL366861

FDA SRS

5VJ6J3A960

SureChEMBL

SCHEMBL717507

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

FUMARPROTOCETRARIC ACID

Structure

Physicochemical Descriptors

Cross References