EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OIL8X1R2KA
EPA CompTox	DTXSID7062162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OIL8X1R2KA

EPA CompTox

DTXSID7062162


InChI Key	PZTGRDMCBZUJDL-UHFFFAOYSA-N
Smiles	OS(=O)(=O)C1=CC(=O)C(=O)c2ccccc12
InChI	InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)

InChI Key

PZTGRDMCBZUJDL-UHFFFAOYSA-N

Smiles

OS(=O)(=O)C1=CC(=O)C(=O)c2ccccc12

InChI

InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)

Property Name	Value
Molecular Formula	C10H6O5S1
Molecular Weight	237.99
AlogP	0.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	88.51
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H6O5S1

Molecular Weight

237.99

AlogP

0.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

88.51

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2066-93-5
NORMAN SUSDAT
FDA SRS	OIL8X1R2KA
PubChem	10637
ChemSpider	10191.0

Resources

Reference

CAS NUMBER

2066-93-5

NORMAN SUSDAT

FDA SRS

OIL8X1R2KA

PubChem

10637

ChemSpider

10191.0

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

3,4-DIHYDRO-3,4-DIOXO-1-NAPHTHALENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References