EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YJU1H9LTR7
EPA CompTox	DTXSID8060406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YJU1H9LTR7

EPA CompTox

DTXSID8060406


InChI Key	ZCLXQTGLKVQKFD-UHFFFAOYSA-N
Smiles	Oc1cccc(c1)S(=O)(=O)O
InChI	InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)

InChI Key

ZCLXQTGLKVQKFD-UHFFFAOYSA-N

Smiles

Oc1cccc(c1)S(=O)(=O)O

InChI

InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)

Property Name	Value
Molecular Formula	C6H6O4S1
Molecular Weight	174.0
AlogP	0.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H6O4S1

Molecular Weight

174.0

AlogP

0.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	585-38-6
NORMAN SUSDAT
FDA SRS	YJU1H9LTR7
PubChem	11451
ChemSpider	10967.0

Resources

Reference

CAS NUMBER

585-38-6

NORMAN SUSDAT

FDA SRS

YJU1H9LTR7

PubChem

11451

ChemSpider

10967.0

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

M-PHENOLSULFONIC ACID

Structure

Physicochemical Descriptors

Cross References