EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	84Y9B81O6X
EPA CompTox	DTXSID1058923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

84Y9B81O6X

EPA CompTox

DTXSID1058923


InChI Key	SXVRECLPTCOMIA-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cccc2cccnc12
InChI	InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)

InChI Key

SXVRECLPTCOMIA-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cccc2cccnc12

InChI

InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)

Property Name	Value
Molecular Formula	C9H7N1O3S1
Molecular Weight	209.01
AlogP	1.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.26
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H7N1O3S1

Molecular Weight

209.01

AlogP

1.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.26

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85-48-3
NORMAN SUSDAT
FDA SRS	84Y9B81O6X
PubChem	5256249
ChemSpider	59931.0

Resources

Reference

CAS NUMBER

85-48-3

NORMAN SUSDAT

FDA SRS

84Y9B81O6X

PubChem

5256249

ChemSpider

59931.0

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

8-QUINOLINESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References