EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90180623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90180623


InChI Key	QESOMBMPKAMMLJ-UHFFFAOYSA-N
Smiles	Cc1c(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc(cc1N)S(=O)(=O)O
InChI	InChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32)

InChI Key

QESOMBMPKAMMLJ-UHFFFAOYSA-N

Smiles

Cc1c(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc(cc1N)S(=O)(=O)O

InChI

InChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32)

Property Name	Value
Molecular Formula	C21H17N3O8S2
Molecular Weight	503.05
AlogP	2.17
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	206.95
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C21H17N3O8S2

Molecular Weight

503.05

AlogP

2.17

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

206.95

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	25956-35-8
NORMAN SUSDAT
PubChem	3015253
ChemSpider	2283425.0

Resources

Reference

CAS NUMBER

25956-35-8

NORMAN SUSDAT

PubChem

3015253

ChemSpider

2283425.0

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

1-AMINO-4-((3-AMINO-2-METHYL-5-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References