EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E463GM9TD8
EPA CompTox	DTXSID7059517

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E463GM9TD8

EPA CompTox

DTXSID7059517


InChI Key	LTYBYSFEGHYUDB-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C7H8O6S2/c1-5-2-3-6(14(8,9)10)4-7(5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)

InChI Key

LTYBYSFEGHYUDB-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C7H8O6S2/c1-5-2-3-6(14(8,9)10)4-7(5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)

Property Name	Value
Molecular Formula	C7H8O6S2
Molecular Weight	251.98
AlogP	0.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	108.74
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H8O6S2

Molecular Weight

251.98

AlogP

0.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

108.74

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	121-04-0
NORMAN SUSDAT
FDA SRS	E463GM9TD8
PubChem	67129
ChemSpider	60476.0

Resources

Reference

CAS NUMBER

121-04-0

NORMAN SUSDAT

FDA SRS

E463GM9TD8

PubChem

67129

ChemSpider

60476.0

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

1,3-BENZENEDISULFONIC ACID, 4-METHYL-

Structure

Physicochemical Descriptors

Cross References