EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D52SG5GP79
EPA CompTox	DTXSID0059459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D52SG5GP79

EPA CompTox

DTXSID0059459


InChI Key	YLKCHWCYYNKADS-UHFFFAOYSA-N
Smiles	OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O
InChI	InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)

InChI Key

YLKCHWCYYNKADS-UHFFFAOYSA-N

Smiles

OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O

InChI

InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)

Property Name	Value
Molecular Formula	C10H8O4S1
Molecular Weight	224.01
AlogP	1.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H8O4S1

Molecular Weight

224.01

AlogP

1.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	117-59-9
NORMAN SUSDAT
FDA SRS	D52SG5GP79
PubChem	67025
ChemSpider	60378.0

Resources

Reference

CAS NUMBER

117-59-9

NORMAN SUSDAT

FDA SRS

D52SG5GP79

PubChem

67025

ChemSpider

60378.0

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-NAPHTHALENESULFONIC ACID, 5-HYDROXY-

Structure

Physicochemical Descriptors

Cross References