EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XJ2U5L6AXF
EPA CompTox	DTXSID4059465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XJ2U5L6AXF

EPA CompTox

DTXSID4059465


InChI Key	GFPQSWFFPRQEHH-UHFFFAOYSA-N
Smiles	Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)

InChI Key

GFPQSWFFPRQEHH-UHFFFAOYSA-N

Smiles

Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)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	118-03-6
NORMAN SUSDAT
FDA SRS	XJ2U5L6AXF
PubChem	8349
ChemSpider	8046.0

Resources

Reference

CAS NUMBER

118-03-6

NORMAN SUSDAT

FDA SRS

XJ2U5L6AXF

PubChem

8349

ChemSpider

8046.0

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

1,3,6-NAPHTHALENETRISULFONIC ACID, 7-AMINO-

Structure

Physicochemical Descriptors

Cross References