EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5XF7XT3A3U
EPA CompTox	DTXSID00232703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5XF7XT3A3U

EPA CompTox

DTXSID00232703


InChI Key	BWTRVQLOHGVPIN-UHFFFAOYSA-N
Smiles	Oc1c(cc(Cl)cc1Cc1cc(Cl)cc(c1O)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C13H10Cl2O8S2/c14-8-2-6(12(16)10(4-8)24(18,19)20)1-7-3-9(15)5-11(13(7)17)25(21,22)23/h2-5,16-17H,1H2,(H,18,19,20)(H,21,22,23)

InChI Key

BWTRVQLOHGVPIN-UHFFFAOYSA-N

Smiles

Oc1c(cc(Cl)cc1Cc1cc(Cl)cc(c1O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C13H10Cl2O8S2/c14-8-2-6(12(16)10(4-8)24(18,19)20)1-7-3-9(15)5-11(13(7)17)25(21,22)23/h2-5,16-17H,1H2,(H,18,19,20)(H,21,22,23)

Property Name	Value
Molecular Formula	C13H10Cl2O8S2
Molecular Weight	427.92
AlogP	2.49
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	149.2
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H10Cl2O8S2

Molecular Weight

427.92

AlogP

2.49

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

149.2

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	83817-55-4
NORMAN SUSDAT
FDA SRS	5XF7XT3A3U
PubChem	122646
ChemSpider	109349.0

Resources

Reference

CAS NUMBER

83817-55-4

NORMAN SUSDAT

FDA SRS

5XF7XT3A3U

PubChem

122646

ChemSpider

109349.0

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

3,3'-METHYLENEBIS(5-CHLORO-2-HYDROXYBENZENESULPHONIC) ACID

Structure

Physicochemical Descriptors

Cross References