EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5067265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5067265


InChI Key	YFKFBKUGGPWWFB-UHFFFAOYSA-N
Smiles	Nc1cc(c(O)c2c1C(=O)c1c(c(N)c(cc1O)c1ccc(O)cc1)C2=O)S(=O)(=O)O
InChI	InChI=1S/C20H14N2O8S/c21-10-6-12(31(28,29)30)18(25)16-13(10)19(26)14-11(24)5-9(17(22)15(14)20(16)27)7-1-3-8(23)4-2-7/h1-6,23-25H,21-22H2,(H,28,29,30)

InChI Key

YFKFBKUGGPWWFB-UHFFFAOYSA-N

Smiles

Nc1cc(c(O)c2c1C(=O)c1c(c(N)c(cc1O)c1ccc(O)cc1)C2=O)S(=O)(=O)O

InChI

InChI=1S/C20H14N2O8S/c21-10-6-12(31(28,29)30)18(25)16-13(10)19(26)14-11(24)5-9(17(22)15(14)20(16)27)7-1-3-8(23)4-2-7/h1-6,23-25H,21-22H2,(H,28,29,30)

Property Name	Value
Molecular Formula	C20H14N2O8S1
Molecular Weight	442.05
AlogP	1.66
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	201.24
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H14N2O8S1

Molecular Weight

442.05

AlogP

1.66

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

201.24

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	26869-99-8
NORMAN SUSDAT
PubChem	117887
ChemSpider	105341.0

Resources

Reference

CAS NUMBER

26869-99-8

NORMAN SUSDAT

PubChem

117887

ChemSpider

105341.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-ANTHRACENESULFONIC ACID, 4,8-DIAMINO-9,10-DIHYDRO-1,5-DIHYDROXY-7-(4-HYDROXYPHENYL)-9,10-DIOXO-

Structure

Physicochemical Descriptors

Cross References