EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	713AJ00NPG
EPA CompTox	DTXSID10905077

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

713AJ00NPG

EPA CompTox

DTXSID10905077


InChI Key	GUAPLPVVNZYPSJ-UHFFFAOYSA-N
Smiles	OCOc1ccccc1S(O)(=O)=O
InChI	InChI=1S/C7H8O5S/c8-5-12-6-3-1-2-4-7(6)13(9,10)11/h1-4,8H,5H2,(H,9,10,11)

InChI Key

GUAPLPVVNZYPSJ-UHFFFAOYSA-N

Smiles

OCOc1ccccc1S(O)(=O)=O

InChI

InChI=1S/C7H8O5S/c8-5-12-6-3-1-2-4-7(6)13(9,10)11/h1-4,8H,5H2,(H,9,10,11)

Property Name	Value
Molecular Formula	C7H8O5S1
Molecular Weight	204.01
AlogP	0.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	83.83
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H8O5S1

Molecular Weight

204.01

AlogP

0.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

83.83

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	50855-43-1
NORMAN SUSDAT
FDA SRS	713AJ00NPG
PubChem	159379
ChemSpider	140163.0

Resources

Reference

CAS NUMBER

50855-43-1

NORMAN SUSDAT

FDA SRS

713AJ00NPG

PubChem

159379

ChemSpider

140163.0

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

GUAIACOLSULFONIC ACID

Structure

Physicochemical Descriptors

Cross References