EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6AG7B7YTR
EPA CompTox	DTXSID5067269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6AG7B7YTR

EPA CompTox

DTXSID5067269


InChI Key	BOGQWONBGYJLTF-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1c(N)c2c(c(O)c1)C(=O)c1c(c(O)c(cc1N)S(=O)(=O)O)C2=O
InChI	InChI=1S/C21H16N2O8S/c1-31-9-4-2-8(3-5-9)10-6-12(24)15-16(18(10)23)21(27)17-14(20(15)26)11(22)7-13(19(17)25)32(28,29)30/h2-7,24-25H,22-23H2,1H3,(H,28,29,30)

InChI Key

BOGQWONBGYJLTF-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1c(N)c2c(c(O)c1)C(=O)c1c(c(O)c(cc1N)S(=O)(=O)O)C2=O

InChI

InChI=1S/C21H16N2O8S/c1-31-9-4-2-8(3-5-9)10-6-12(24)15-16(18(10)23)21(27)17-14(20(15)26)11(22)7-13(19(17)25)32(28,29)30/h2-7,24-25H,22-23H2,1H3,(H,28,29,30)

Property Name	Value
Molecular Formula	C21H16N2O8S1
Molecular Weight	456.06
AlogP	1.96
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	190.24
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H16N2O8S1

Molecular Weight

456.06

AlogP

1.96

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

190.24

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	26941-42-4
NORMAN SUSDAT
FDA SRS	F6AG7B7YTR
PubChem	117895
ChemSpider	105349.0

Resources

Reference

CAS NUMBER

26941-42-4

NORMAN SUSDAT

FDA SRS

F6AG7B7YTR

PubChem

117895

ChemSpider

105349.0

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-METHOXYPHENYL)-9,10-DIOXO-

Structure

Physicochemical Descriptors

Cross References