EcoDrugPlus


Synonyms	NSC-92186
Molecule Category	Free-form
UNII	7SWA85EH4H
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-92186

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	FUCWJKJZOHOLEO-UHFFFAOYSA-N
Smiles	COc1cc(C(=O)O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C
InChI	InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)

InChI Key

FUCWJKJZOHOLEO-UHFFFAOYSA-N

Smiles

COc1cc(C(=O)O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C

InChI

InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)

Property Name	Value
Molecular Formula	C18H14O8
Molecular Weight	358.3
AlogP	3.1
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	119.36
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H14O8

Molecular Weight

358.3

AlogP

3.1

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

119.36

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL176570
FDA SRS	7SWA85EH4H
PDB	PJA
PubChem	23725
SureChEMBL	SCHEMBL2113679

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

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

PSOROMIC ACID

Structure

Physicochemical Descriptors

Cross References