EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID70203900

Keyword(s):

Industrial Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID70203900


InChI Key	BLTURWBZQABFRH-UHFFFAOYSA-N
Smiles	O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C=3C=C(C(=O)[O-])C(O)=C(C3)C.[NH4+].[NH4+].[NH4+]
InChI	InChI=1/C25H20O9.3H3N/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34;;;/h4-9,26-27H,1-3H3,(H,29,30)(H,31,32)(H,33,34);3*1H3

InChI Key

BLTURWBZQABFRH-UHFFFAOYSA-N

Smiles

O=C([O-])C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)[O-])C(O)=C(C2)C)C=3C=C(C(=O)[O-])C(O)=C(C3)C.[NH4+].[NH4+].[NH4+]

InChI

InChI=1/C25H20O9.3H3N/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34;;;/h4-9,26-27H,1-3H3,(H,29,30)(H,31,32)(H,33,34);3*1H3

Property Name	Value
Molecular Formula	C25H20O9
Molecular Weight	515.19
AlogP	3.94
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	274.43
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C25H20O9

Molecular Weight

515.19

AlogP

3.94

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

274.43

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	55343-76-5
NORMAN SUSDAT
PubChem	263071

Resources

Reference

CAS NUMBER

55343-76-5

NORMAN SUSDAT

PubChem

263071

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

TRIAMMONIUM 5-[(3-CARBOXYLATO-4-HYDROXY-5-METHYLPHENYL)(3-CARBOXYLATO-5-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)METHYL]-2-HYDROXY-3-METHYLBENZOATE

Structure

Physicochemical Descriptors

Cross References