EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8K80BTS68A
EPA CompTox	DTXSID4044743

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8K80BTS68A

EPA CompTox

DTXSID4044743


InChI Key	SEMRCUIXRUXGJX-UHFFFAOYSA-N
Smiles	Nc1ccc2cc(ccc2c1)S(=O)(=O)O
InChI	InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)

InChI Key

SEMRCUIXRUXGJX-UHFFFAOYSA-N

Smiles

Nc1ccc2cc(ccc2c1)S(=O)(=O)O

InChI

InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)

Property Name	Value
Molecular Formula	C10H9N1O3S1
Molecular Weight	223.03
AlogP	1.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	80.39
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H9N1O3S1

Molecular Weight

223.03

AlogP

1.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

80.39

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	93-00-5
NORMAN SUSDAT
FDA SRS	8K80BTS68A
PubChem	7116
ChemSpider	6849.0

Resources

Reference

CAS NUMBER

93-00-5

NORMAN SUSDAT

FDA SRS

8K80BTS68A

PubChem

7116

ChemSpider

6849.0

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-2-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References