EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FH7MWV52K7
EPA CompTox	DTXSID90204095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FH7MWV52K7

EPA CompTox

DTXSID90204095


InChI Key	ZBGXGVYIKJFNAT-UHFFFAOYSA-N
Smiles	Nc1c(c2c(cc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C10H9NO9S3/c11-8-2-1-6-7(10(8)23(18,19)20)3-5(21(12,13)14)4-9(6)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

InChI Key

ZBGXGVYIKJFNAT-UHFFFAOYSA-N

Smiles

Nc1c(c2c(cc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C10H9NO9S3/c11-8-2-1-6-7(10(8)23(18,19)20)3-5(21(12,13)14)4-9(6)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

Property Name	Value
Molecular Formula	C10H9N1O9S3
Molecular Weight	382.94
AlogP	0.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	189.13
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C10H9N1O9S3

Molecular Weight

382.94

AlogP

0.16

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

189.13

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	55524-84-0
NORMAN SUSDAT
FDA SRS	FH7MWV52K7
PubChem	6453197
ChemSpider	4955586.0

Resources

Reference

CAS NUMBER

55524-84-0

NORMAN SUSDAT

FDA SRS

FH7MWV52K7

PubChem

6453197

ChemSpider

4955586.0

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

6-AMINONAPHTHALENE-1,3,5-TRISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References