EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6CH69G5VTN
EPA CompTox	DTXSID6059528

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6CH69G5VTN

EPA CompTox

DTXSID6059528


InChI Key	QMWGSOMVXSRXQX-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(ccc1)S(=O)(=O)O
InChI	InChI=1S/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

InChI Key

QMWGSOMVXSRXQX-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(ccc1)S(=O)(=O)O

InChI

InChI=1S/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

Property Name	Value
Molecular Formula	C7H6O5S1
Molecular Weight	201.99
AlogP	0.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	91.67
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H6O5S1

Molecular Weight

201.99

AlogP

0.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

91.67

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	121-53-9
NORMAN SUSDAT
FDA SRS	6CH69G5VTN
PubChem	8477
ChemSpider	8164.0

Resources

Reference

CAS NUMBER

121-53-9

NORMAN SUSDAT

FDA SRS

6CH69G5VTN

PubChem

8477

ChemSpider

8164.0

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

3-SULFOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References