EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80179288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80179288


InChI Key	RYCIBGACBRAXBM-UHFFFAOYSA-N
Smiles	Oc1ccc2c(Oc3c(ccc(O)c3[N+]([O-])=O)C24OC(=O)c5ccccc45)c1[N+]([O-])=O
InChI	InChI=1S/C20H10N2O9/c23-13-7-5-11-17(15(13)21(26)27)30-18-12(6-8-14(24)16(18)22(28)29)20(11)10-4-2-1-3-9(10)19(25)31-20/h1-8,23-24H

InChI Key

RYCIBGACBRAXBM-UHFFFAOYSA-N

Smiles

Oc1ccc2c(Oc3c(ccc(O)c3[N+]([O-])=O)C24OC(=O)c5ccccc45)c1[N+]([O-])=O

InChI

InChI=1S/C20H10N2O9/c23-13-7-5-11-17(15(13)21(26)27)30-18-12(6-8-14(24)16(18)22(28)29)20(11)10-4-2-1-3-9(10)19(25)31-20/h1-8,23-24H

Property Name	Value
Molecular Formula	C20H10N2O9
Molecular Weight	422.04
AlogP	3.48
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	162.27
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H10N2O9

Molecular Weight

422.04

AlogP

3.48

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

162.27

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	24545-86-6
NORMAN SUSDAT
PubChem	90537
ChemSpider	81744.0

Resources

Reference

CAS NUMBER

24545-86-6

NORMAN SUSDAT

PubChem

90537

ChemSpider

81744.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CI 45396

Structure

Physicochemical Descriptors

Cross References