EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FT7AC23HPC
EPA CompTox	DTXSID90996165

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FT7AC23HPC

EPA CompTox

DTXSID90996165


InChI Key	TWHADRKVBHEANG-UHFFFAOYSA-N
Smiles	O=C(O)C1=CC(=CC(OC)=C1OC)S(=O)(=O)Cl
InChI	InChI=1/C9H9ClO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)

InChI Key

TWHADRKVBHEANG-UHFFFAOYSA-N

Smiles

O=C(O)C1=CC(=CC(OC)=C1OC)S(=O)(=O)Cl

InChI

InChI=1/C9H9ClO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H9ClO6S
Molecular Weight	279.98
AlogP	1.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.9
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H9ClO6S

Molecular Weight

279.98

AlogP

1.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.9

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	74651-62-0
NORMAN SUSDAT
FDA SRS	FT7AC23HPC
PubChem	3018528

Resources

Reference

CAS NUMBER

74651-62-0

NORMAN SUSDAT

FDA SRS

FT7AC23HPC

PubChem

3018528

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

5-CHLOROSULPHONYL-2,3-DIMETHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References