EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10239920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10239920


InChI Key	YUTSNTYEOVRNGJ-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3cccc(c3C(=O)c2c(N)c(OCCOc2ccccc2)c1OCCOc1ccccc1)S(=O)(=O)O
InChI	InChI=1S/C30H26N2O9S/c31-25-23-24(28(34)22-20(27(23)33)12-7-13-21(22)42(35,36)37)26(32)30(41-17-15-39-19-10-5-2-6-11-19)29(25)40-16-14-38-18-8-3-1-4-9-18/h1-13H,14-17,31-32H2,(H,35,36,37)

InChI Key

YUTSNTYEOVRNGJ-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3cccc(c3C(=O)c2c(N)c(OCCOc2ccccc2)c1OCCOc1ccccc1)S(=O)(=O)O

InChI

InChI=1S/C30H26N2O9S/c31-25-23-24(28(34)22-20(27(23)33)12-7-13-21(22)42(35,36)37)26(32)30(41-17-15-39-19-10-5-2-6-11-19)29(25)40-16-14-38-18-8-3-1-4-9-18/h1-13H,14-17,31-32H2,(H,35,36,37)

Property Name	Value
Molecular Formula	C30H26N2O9S1
Molecular Weight	590.14
AlogP	3.79
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	177.47
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C30H26N2O9S1

Molecular Weight

590.14

AlogP

3.79

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

177.47

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	93941-99-2
NORMAN SUSDAT
PubChem	3023009
ChemSpider	2289339.0

Resources

Reference

CAS NUMBER

93941-99-2

NORMAN SUSDAT

PubChem

3023009

ChemSpider

2289339.0

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

5,8-DIAMINO-9,10-DIHYDRO-9,10-DIOXO-6,7-BIS(2-PHENOXYETHOXY)ANTHRACENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References