EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60165806

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60165806


InChI Key	VXBOGQDATFKUAM-UHFFFAOYSA-N
Smiles	Cc1cc(O)c(cc1S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C7H8O7S2/c1-4-2-5(8)7(16(12,13)14)3-6(4)15(9,10)11/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14)

InChI Key

VXBOGQDATFKUAM-UHFFFAOYSA-N

Smiles

Cc1cc(O)c(cc1S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C7H8O7S2/c1-4-2-5(8)7(16(12,13)14)3-6(4)15(9,10)11/h2-3,8H,1H3,(H,9,10,11)(H,12,13,14)

Property Name	Value
Molecular Formula	C7H8O7S2
Molecular Weight	267.97
AlogP	0.19
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	128.97
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H8O7S2

Molecular Weight

267.97

AlogP

0.19

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

128.97

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	15509-33-8
NORMAN SUSDAT
PubChem	84954
ChemSpider	76635.0

Resources

Reference

CAS NUMBER

15509-33-8

NORMAN SUSDAT

PubChem

84954

ChemSpider

76635.0

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-HYDROXYTOLUENE-2,4-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References