EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JA68C82W4T
EPA CompTox	DTXSID8059637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JA68C82W4T

EPA CompTox

DTXSID8059637


InChI Key	VJDQIBUPTBGINF-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cc2c(cc1)C(=O)OC2=O
InChI	InChI=1S/C8H4O6S/c9-7-5-2-1-4(15(11,12)13)3-6(5)8(10)14-7/h1-3H,(H,11,12,13)

InChI Key

VJDQIBUPTBGINF-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cc2c(cc1)C(=O)OC2=O

InChI

InChI=1S/C8H4O6S/c9-7-5-2-1-4(15(11,12)13)3-6(5)8(10)14-7/h1-3H,(H,11,12,13)

Property Name	Value
Molecular Formula	C8H4O6S1
Molecular Weight	227.97
AlogP	0.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	97.74
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H4O6S1

Molecular Weight

227.97

AlogP

0.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

97.74

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	134-08-7
NORMAN SUSDAT
FDA SRS	JA68C82W4T
PubChem	67251
ChemSpider	60585.0

Resources

Reference

CAS NUMBER

134-08-7

NORMAN SUSDAT

FDA SRS

JA68C82W4T

PubChem

67251

ChemSpider

60585.0

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

5-ISOBENZOFURANSULFONIC ACID, 1,3-DIHYDRO-1,3-DIOXO-

Structure

Physicochemical Descriptors

Cross References