EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	L74LRO149A
EPA CompTox	DTXSID1046421

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

L74LRO149A

EPA CompTox

DTXSID1046421


InChI Key	FEPBITJSIHRMRT-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)S(O)(=O)=O
InChI	InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

InChI Key

FEPBITJSIHRMRT-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)S(O)(=O)=O

InChI

InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)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	98-67-9
NORMAN SUSDAT
FDA SRS	L74LRO149A
PubChem	4765
ChemSpider	4601.0

Resources

Reference

CAS NUMBER

98-67-9

NORMAN SUSDAT

FDA SRS

L74LRO149A

PubChem

4765

ChemSpider

4601.0

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

4-HYDROXYPHENYLSULFONIC ACID

Structure

Physicochemical Descriptors

Cross References